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:.5213,-2.0989,-2.4483;.2544,-.7067,2.1176;2.6414,-1.1388,-.3036;-2.1685,-2.2093,-1.4107;-2.7864,-2.8163,-1.8296;.737,.1733,3.4999;1.3452,-.3985,3.9793;-2.3219,-2.2987,-.4471;1.3174,.8271,3.0413;.0258,-1.0881,1.2362;-.7456,-1.6668,1.3748;2.1301,-1.9697,-.2618;1.3914,-1.7454,.3407;2.2717,1.9184,2.1138;2.7294,1.385,1.4387;1.6176,2.4205,1.5929;-2.3054,.4913,-2.0582;-1.4512,.5681,-2.5263;-2.3782,-.466,-1.8766;3.3333,.5268,-.1348;2.8767,1.1076,-.7961;4.2745,.6326,-.3029;-3.2109,.1008,2.2872;-2.6702,.1197,3.0852;-2.6637,.577,1.6284;.4364,3.0453,.323;-.2947,2.3824,.3545;.0146,3.9087,.3677;-1.4238,1.1156,.4197;-1.7807,.9406,-.4851;-.8588,.3362,.6203;-2.4731,-2.316,1.3057;-2.7827,-3.0567,1.8355;-2.8585,-1.5002,1.6983;1.9819,2.1203,-1.8016;1.4083,2.5404,-1.1325;1.3877,1.5286,-2.3058;.2546,.4494,-3.1531;.403,-.5067,-2.9247;-.3575,-2.2355,-2.0551;.3119,.4984,-4.1127;1.1405,-2.0719,-1.6824; 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 1300.7939165843 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 3.118e-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:.5213,-2.0989,-2.4483;.2544,-.7067,2.1176;2.6414,-1.1388,-.3036;-2.1685,-2.2093,-1.4107;-2.7864,-2.8163,-1.8296;.737,.1733,3.4999;1.3452,-.3985,3.9793;-2.3219,-2.2987,-.4471;1.3174,.8271,3.0413;.0258,-1.0881,1.2362;-.7456,-1.6668,1.3748;2.1301,-1.9697,-.2618;1.3914,-1.7454,.3407;2.2717,1.9184,2.1138;2.7294,1.385,1.4387;1.6176,2.4205,1.5929;-2.3054,.4913,-2.0582;-1.4512,.5681,-2.5263;-2.3782,-.466,-1.8766;3.3333,.5268,-.1348;2.8767,1.1076,-.7961;4.2745,.6326,-.3029;-3.2109,.1008,2.2872;-2.6702,.1197,3.0852;-2.6637,.577,1.6284;.4364,3.0453,.323;-.2947,2.3824,.3545;.0146,3.9087,.3677;-1.4238,1.1156,.4197;-1.7807,.9406,-.4851;-.8588,.3362,.6203;-2.4731,-2.316,1.3057;-2.7827,-3.0567,1.8355;-2.8585,-1.5002,1.6983;1.9819,2.1203,-1.8016;1.4083,2.5404,-1.1325;1.3877,1.5286,-2.3058;.2546,.4494,-3.1531;.403,-.5067,-2.9247;-.3575,-2.2355,-2.0551;.3119,.4984,-4.1127;1.1405,-2.0719,-1.6824; 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 3004 GEPOL Volume 1601.1687 GEPOL Surface-area 1230.5720 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05430728 1300.79391658 -2368.84822386 -4067.56965241 1698.72142855 -0.09362757 -2129.35529609 1061.30098881 2.00636325 69.999925091432 69.999925091432 139.999850182864 -70.155843873287 -6.267412450466 -76.423256323754 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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24.0209 24.2006 24.4577 24.5167 24.9753 25.1515 25.3370 25.5708 25.6335 25.9452 26.1268 26.3090 26.4861 26.6158 26.7697 27.1302 27.2271 27.5687 27.7613 27.7797 28.1542 28.3067 28.5077 28.6578 29.1648 29.5200 29.6092 29.9443 30.2586 30.4367 30.7453 31.0153 31.2455 31.3397 31.5993 31.7844 32.0381 32.3568 32.6162 32.7054 32.8750 33.0469 33.1380 33.3626 33.6549 33.7771 34.0046 34.1863 34.3442 34.5376 34.9717 35.7233 36.2696 36.9732 37.8959 38.3366 38.7983 39.2845 39.6449 40.1698 40.9171 47.0821 47.2698 47.5057 47.8532 48.0727 48.1483 48.2272 48.2758 48.3121 48.3546 48.3826 48.4573 48.4709 48.4919 48.5222 48.5415 48.5813 48.5929 48.6218 48.6379 48.6696 48.7070 48.7154 48.8222 48.8725 48.9363 48.9655 49.0009 49.0429 49.0767 49.1733 49.2191 49.2426 49.3973 49.4542 49.6204 50.3231 50.7179 50.9100 51.4216 51.5952 52.5930 52.8114 52.9578 53.2843 53.4288 53.7379 53.8924 54.1394 54.2706 54.6793 55.0018 55.1831 55.6397 56.0123 56.1279 67.5652 68.2822 68.6406 69.1292 69.4796 69.6358 69.6999 69.9230 70.1107 70.2659 70.8510 71.0415 71.2709 72.1476 73.2488 74.0359 74.4112 74.6209 74.7480 74.9423 75.2333 75.4159 75.4655 75.4771 75.7422 75.9358 75.9956 76.2257 687.5906 688.3726 688.4293 690.6342 691.7024 692.9292 694.6105 694.7269 695.1053 695.4157 696.3271 696.3961 696.7172 697.4480 -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 -0.947393 0.465224 0.450644 -0.893991 0.469111 -0.917229 0.458856 0.475977 0.462049 -0.929694 0.462940 -0.953692 0.454973 -0.938908 0.449729 0.453691 -0.943796 0.452046 0.452815 -0.901310 0.466262 0.465037 -0.905609 0.459583 0.460216 -0.900837 0.475004 0.468015 -0.936928 0.461417 0.458559 -0.896968 0.473543 0.468524 -0.949500 0.453697 0.457408 -0.900178 0.469521 0.450365 0.467230 0.453596 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 8.9474 0.5348 0.5494 8.8940 0.5309 8.9172 0.5411 0.5240 0.5380 8.9297 0.5371 8.9537 0.5450 8.9389 0.5503 0.5463 8.9438 0.5480 0.5472 8.9013 0.5337 0.5350 8.9056 0.5404 0.5398 8.9008 0.5250 0.5320 8.9369 0.5386 0.5414 8.8970 0.5265 0.5315 8.9495 0.5463 0.5426 8.9002 0.5305 0.5496 0.5328 0.5464 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 -0.9474 0.4652 0.4506 -0.8940 0.4691 -0.9172 0.4589 0.4760 0.4620 -0.9297 0.4629 -0.9537 0.4550 -0.9389 0.4497 0.4537 -0.9438 0.4520 0.4528 -0.9013 0.4663 0.4650 -0.9056 0.4596 0.4602 -0.9008 0.4750 0.4680 -0.9369 0.4614 0.4586 -0.8970 0.4735 0.4685 -0.9495 0.4537 0.4574 -0.9002 0.4695 0.4504 0.4672 0.4536 1.5952 0.8103 0.8210 1.6895 0.7645 1.6265 0.7739 0.7944 0.8135 1.6587 0.8059 1.5890 0.8158 1.6037 0.8200 0.8161 1.6034 0.8193 0.8179 1.6809 0.8100 0.7682 1.6415 0.7744 0.8118 1.6851 0.7972 0.7663 1.6527 0.8180 0.8133 1.6888 0.7619 0.8053 1.5951 0.8168 0.8152 1.6881 0.8069 0.8163 0.7659 0.8252 1.5952 0.8103 0.8210 1.6895 0.7645 1.6265 0.7739 0.7944 0.8135 1.6587 0.8059 1.5890 0.8158 1.6037 0.8200 0.8161 1.6034 0.8193 0.8179 1.6809 0.8100 0.7682 1.6415 0.7744 0.8118 1.6851 0.7972 0.7663 1.6527 0.8180 0.8133 1.6888 0.7619 0.8053 1.5951 0.8168 0.8152 1.6881 0.8069 0.8163 0.7659 0.8252 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1878 0.7066 0.6553 0.1712 0.6352 0.6921 0.1302 0.7635 0.6562 0.1276 0.1076 0.7748 0.6485 0.1335 0.1651 0.6786 0.1343 0.1527 0.1223 0.6806 0.1706 0.6998 0.6936 0.1210 0.1234 0.6882 0.6889 0.1801 0.1311 0.6235 0.7670 0.1829 0.7726 0.6745 0.1631 0.1380 0.6322 0.7639 0.1281 0.1604 0.6369 0.6553 0.7590 0.6387 0.6879 0.6793 0.1358 0.6149 0.7646 0 38 0 39 0 41 1 5 1 9 2 11 2 19 3 4 3 7 3 18 3 39 5 6 5 8 7 31 8 13 9 10 9 12 9 30 10 31 11 12 11 41 13 14 13 15 14 19 15 25 16 17 16 18 16 29 17 37 19 20 19 21 20 34 22 23 22 24 22 33 24 28 25 26 25 27 25 35 26 28 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018683426 -1067.936558401415 -0.87958 -0.48654 -1.36612 -1.12646 -0.11414 -1.24059 0.71641 0.18864 0.90504 2.05535 5.22428 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:.5213,-2.0974,-2.4473;.2556,-.7068,2.1193;2.6408,-1.1383,-.3033;-2.167,-2.2094,-1.4102;-2.7853,-2.8162,-1.8288;.7396,.1735,3.5;1.3486,-.3991,3.9765;-2.3198,-2.2988,-.4463;1.3187,.8279,3.0405;.0235,-1.0861,1.2376;-.7471,-1.6666,1.3775;2.1289,-1.9689,-.2602;1.3896,-1.7431,.341;2.2716,1.917,2.1116;2.7297,1.385,1.4356;1.6158,2.4179,1.5915;-2.3046,.4912,-2.0575;-1.4501,.5678,-2.5254;-2.3773,-.4664,-1.8766;3.3336,.5268,-.1345;2.8758,1.1068,-.7961;4.2748,.6319,-.3046;-3.2108,.103,2.2875;-2.6641,.1156,3.0806;-2.6645,.5732,1.6237;.4348,3.0441,.3228;-.2975,2.382,.3564;.0144,3.9083,.3692;-1.4262,1.116,.4196;-1.7799,.9416,-.4871;-.8593,.3381,.6198;-2.4719,-2.3155,1.3056;-2.7843,-3.0551,1.8352;-2.8633,-1.4992,1.6946;1.9821,2.1191,-1.8004;1.4083,2.539,-1.1313;1.3876,1.5274,-2.3046;.2551,.4498,-3.1512;.403,-.5067,-2.9232;-.3578,-2.2345,-2.0547;.3118,.4993,-4.1109;1.1398,-2.07,-1.6806; 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 1301.1044647913 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 3.113e-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:.5213,-2.0974,-2.4473;.2556,-.7068,2.1193;2.6408,-1.1383,-.3033;-2.167,-2.2094,-1.4102;-2.7853,-2.8162,-1.8288;.7396,.1735,3.5;1.3486,-.3991,3.9765;-2.3198,-2.2988,-.4463;1.3187,.8279,3.0405;.0235,-1.0861,1.2376;-.7471,-1.6666,1.3775;2.1289,-1.9689,-.2602;1.3896,-1.7431,.341;2.2716,1.917,2.1116;2.7297,1.385,1.4356;1.6158,2.4179,1.5915;-2.3046,.4912,-2.0575;-1.4501,.5678,-2.5254;-2.3773,-.4664,-1.8766;3.3336,.5268,-.1345;2.8758,1.1068,-.7961;4.2748,.6319,-.3046;-3.2108,.103,2.2875;-2.6641,.1156,3.0806;-2.6645,.5732,1.6237;.4348,3.0441,.3228;-.2975,2.382,.3564;.0144,3.9083,.3692;-1.4262,1.116,.4196;-1.7799,.9416,-.4871;-.8593,.3381,.6198;-2.4719,-2.3155,1.3056;-2.7843,-3.0551,1.8352;-2.8633,-1.4992,1.6946;1.9821,2.1191,-1.8004;1.4083,2.539,-1.1313;1.3876,1.5274,-2.3046;.2551,.4498,-3.1512;.403,-.5067,-2.9232;-.3578,-2.2345,-2.0547;.3118,.4993,-4.1109;1.1398,-2.07,-1.6806; 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 3002 GEPOL Volume 1600.7022 GEPOL Surface-area 1229.7510 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05442377 1301.10446479 -2369.15888857 -4068.17873215 1699.01984358 -0.09367661 -2129.34940986 1061.29498609 2.00636905 69.999930063123 69.999930063123 139.999860126246 -70.155284381967 -6.267556792626 -76.422841174593 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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24.0221 24.2011 24.4599 24.5173 24.9764 25.1506 25.3324 25.5679 25.6307 25.9421 26.1264 26.3046 26.4853 26.6197 26.7702 27.1247 27.2283 27.5690 27.7630 27.7818 28.1489 28.3072 28.5114 28.6603 29.1681 29.5156 29.6153 29.9466 30.2669 30.4366 30.7506 31.0207 31.2554 31.3527 31.6059 31.7967 32.0438 32.3685 32.6206 32.7121 32.8785 33.0521 33.1392 33.3670 33.6446 33.7894 34.0102 34.1905 34.3505 34.5364 34.9815 35.7450 36.2755 36.9951 37.8997 38.3255 38.8019 39.2897 39.6448 40.1631 40.9184 47.0875 47.2765 47.5134 47.8520 48.0742 48.1499 48.2268 48.2788 48.3125 48.3548 48.3844 48.4523 48.4725 48.4924 48.5226 48.5432 48.5811 48.5941 48.6225 48.6376 48.6670 48.7083 48.7156 48.8225 48.8722 48.9378 48.9669 49.0030 49.0453 49.0789 49.1742 49.2187 49.2496 49.4009 49.4557 49.6215 50.3219 50.7164 50.9083 51.4189 51.5824 52.5946 52.8142 52.9562 53.2751 53.4249 53.7412 53.8860 54.1298 54.2687 54.6754 54.9955 55.1702 55.6408 56.0068 56.1297 67.5792 68.3012 68.6509 69.1320 69.4836 69.6322 69.6937 69.9313 70.1111 70.2630 70.8465 71.0486 71.2653 72.1689 73.2651 74.0320 74.4218 74.6015 74.7380 74.9443 75.2344 75.4210 75.4802 75.4929 75.7435 75.9547 76.0129 76.2207 687.5955 688.3750 688.4342 690.6489 691.7094 692.9418 694.6125 694.7263 695.1117 695.4282 696.3436 696.4075 696.7291 697.4607 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 -0.947460 0.465185 0.450674 -0.894005 0.469109 -0.917275 0.458807 0.476016 0.462091 -0.929853 0.463017 -0.953647 0.454876 -0.939124 0.449799 0.453675 -0.943730 0.452136 0.452835 -0.901360 0.466347 0.465062 -0.905827 0.459400 0.460218 -0.900883 0.475056 0.468004 -0.937065 0.461545 0.458661 -0.896602 0.473631 0.468411 -0.949576 0.453695 0.457501 -0.900254 0.469629 0.450441 0.467238 0.453604 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 8.9475 0.5348 0.5493 8.8940 0.5309 8.9173 0.5412 0.5240 0.5379 8.9299 0.5370 8.9536 0.5451 8.9391 0.5502 0.5463 8.9437 0.5479 0.5472 8.9014 0.5337 0.5349 8.9058 0.5406 0.5398 8.9009 0.5249 0.5320 8.9371 0.5385 0.5413 8.8966 0.5264 0.5316 8.9496 0.5463 0.5425 8.9003 0.5304 0.5496 0.5328 0.5464 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 -0.9475 0.4652 0.4507 -0.8940 0.4691 -0.9173 0.4588 0.4760 0.4621 -0.9299 0.4630 -0.9536 0.4549 -0.9391 0.4498 0.4537 -0.9437 0.4521 0.4528 -0.9014 0.4663 0.4651 -0.9058 0.4594 0.4602 -0.9009 0.4751 0.4680 -0.9371 0.4615 0.4587 -0.8966 0.4736 0.4684 -0.9496 0.4537 0.4575 -0.9003 0.4696 0.4504 0.4672 0.4536 1.5952 0.8103 0.8210 1.6896 0.7645 1.6265 0.7739 0.7944 0.8135 1.6585 0.8058 1.5891 0.8159 1.6036 0.8201 0.8161 1.6037 0.8192 0.8179 1.6810 0.8099 0.7682 1.6411 0.7747 0.8120 1.6851 0.7971 0.7664 1.6528 0.8178 0.8132 1.6896 0.7618 0.8052 1.5951 0.8168 0.8151 1.6881 0.8067 0.8163 0.7659 0.8252 1.5952 0.8103 0.8210 1.6896 0.7645 1.6265 0.7739 0.7944 0.8135 1.6585 0.8058 1.5891 0.8159 1.6036 0.8201 0.8161 1.6037 0.8192 0.8179 1.6810 0.8099 0.7682 1.6411 0.7747 0.8120 1.6851 0.7971 0.7664 1.6528 0.8178 0.8132 1.6896 0.7618 0.8052 1.5951 0.8168 0.8151 1.6881 0.8067 0.8163 0.7659 0.8252 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1881 0.7063 0.6551 0.1713 0.6351 0.6920 0.1303 0.7635 0.6559 0.1276 0.1078 0.7748 0.6483 0.1337 0.1654 0.6782 0.1344 0.1528 0.1226 0.6806 0.1707 0.6994 0.6934 0.1214 0.1235 0.6880 0.6889 0.1805 0.1312 0.6231 0.7670 0.1832 0.7727 0.6740 0.1630 0.1386 0.6319 0.7638 0.1281 0.1606 0.6363 0.6551 0.7589 0.6388 0.6879 0.6790 0.1360 0.6144 0.7646 0 38 0 39 0 41 1 5 1 9 2 11 2 19 3 4 3 7 3 18 3 39 5 6 5 8 7 31 8 13 9 10 9 12 9 30 10 31 11 12 11 41 13 14 13 15 14 19 15 25 16 17 16 18 16 29 17 37 19 20 19 21 20 34 22 23 22 24 22 33 24 28 25 26 25 27 25 35 26 28 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018695826 -1067.936551953056 -0.87876 -0.48671 -1.36547 -1.13635 -0.11619 -1.25254 0.69995 0.18471 0.88466 2.05329 5.21904 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:.5205,-2.0935,-2.445;.2522,-.7026,2.123;2.6391,-1.1368,-.3009;-2.1639,-2.2091,-1.4098;-2.782,-2.8161,-1.8283;.7469,.1742,3.4997;1.3559,-.4012,3.9717;-2.3174,-2.2977,-.4455;1.3259,.8271,3.0371;.0194,-1.0834,1.2416;-.7523,-1.6641,1.3819;2.1252,-1.9665,-.2574;1.3868,-1.7392,.3444;2.2722,1.9136,2.1058;2.73,1.3829,1.428;1.6146,2.4137,1.587;-2.3022,.4915,-2.0562;-1.4469,.5675,-2.5233;-2.3746,-.4664,-1.8757;3.3343,.5264,-.1353;2.8757,1.1074,-.7962;4.2755,.6301,-.3071;-3.2085,.1042,2.2804;-2.663,.1102,3.0735;-2.6607,.576,1.6187;.4311,3.0414,.324;-.3028,2.38,.3542;.0124,3.9064,.3726;-1.4297,1.1165,.4178;-1.7843,.94,-.4891;-.8628,.3389,.6188;-2.4711,-2.3163,1.3027;-2.7862,-3.0552,1.8322;-2.8632,-1.5004,1.6952;1.9818,2.1166,-1.7973;1.4074,2.5361,-1.1281;1.3868,1.5247,-2.3015;.2561,.4509,-3.1468;.4039,-.5061,-2.9187;-.359,-2.2314,-2.0529;.3123,.5006,-4.1065;1.1385,-2.0668,-1.6777; 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 1301.9785507236 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.099e-02 Time for diagonalization 0.014 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 0.027 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:.5205,-2.0935,-2.445;.2522,-.7026,2.123;2.6391,-1.1368,-.3009;-2.1639,-2.2091,-1.4098;-2.782,-2.8161,-1.8283;.7469,.1742,3.4997;1.3559,-.4012,3.9717;-2.3174,-2.2977,-.4455;1.3259,.8271,3.0371;.0194,-1.0834,1.2416;-.7523,-1.6641,1.3819;2.1252,-1.9665,-.2574;1.3868,-1.7392,.3444;2.2722,1.9136,2.1058;2.73,1.3829,1.428;1.6146,2.4137,1.587;-2.3022,.4915,-2.0562;-1.4469,.5675,-2.5233;-2.3746,-.4664,-1.8757;3.3343,.5264,-.1353;2.8757,1.1074,-.7962;4.2755,.6301,-.3071;-3.2085,.1042,2.2804;-2.663,.1102,3.0735;-2.6607,.576,1.6187;.4311,3.0414,.324;-.3028,2.38,.3542;.0124,3.9064,.3726;-1.4297,1.1165,.4178;-1.7843,.94,-.4891;-.8628,.3389,.6188;-2.4711,-2.3163,1.3027;-2.7862,-3.0552,1.8322;-2.8632,-1.5004,1.6952;1.9818,2.1166,-1.7973;1.4074,2.5361,-1.1281;1.3868,1.5247,-2.3015;.2561,.4509,-3.1468;.4039,-.5061,-2.9187;-.359,-2.2314,-2.0529;.3123,.5006,-4.1065;1.1385,-2.0668,-1.6777; 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 3004 GEPOL Volume 1599.5289 GEPOL Surface-area 1227.9922 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05474388 1301.97855072 -2370.03329461 -4069.92741063 1699.89411602 -0.09371297 -2129.34740225 1061.29265837 2.00637156 69.999936092384 69.999936092384 139.999872184769 -70.155121533757 -6.268048516801 -76.423170050558 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 8.9477 0.5348 0.5492 8.8941 0.5309 8.9176 0.5413 0.5238 0.5377 8.9303 0.5370 8.9537 0.5452 8.9396 0.5500 0.5463 8.9437 0.5477 0.5470 8.9015 0.5334 0.5349 8.9064 0.5407 0.5395 8.9011 0.5248 0.5320 8.9374 0.5381 0.5413 8.8964 0.5263 0.5315 8.9497 0.5463 0.5422 8.9004 0.5301 0.5493 0.5327 0.5463 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 -0.9477 0.4652 0.4508 -0.8941 0.4691 -0.9176 0.4587 0.4762 0.4623 -0.9303 0.4630 -0.9537 0.4548 -0.9396 0.4500 0.4537 -0.9437 0.4523 0.4530 -0.9015 0.4666 0.4651 -0.9064 0.4593 0.4605 -0.9011 0.4752 0.4680 -0.9374 0.4619 0.4587 -0.8964 0.4737 0.4685 -0.9497 0.4537 0.4578 -0.9004 0.4699 0.4507 0.4673 0.4537 1.5952 0.8103 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0.1346 0.1529 0.1231 0.6806 0.1710 0.6984 0.6931 0.1224 0.1239 0.6873 0.6886 0.1817 0.1318 0.6219 0.7669 0.1839 0.7726 0.6728 0.1634 0.1397 0.6313 0.7639 0.1281 0.1610 0.6348 0.6548 0.7589 0.6384 0.6878 0.6781 0.1366 0.6132 0.7645 0 38 0 39 0 41 1 5 1 9 2 11 2 19 3 4 3 7 3 18 3 39 5 6 5 8 7 31 8 13 9 10 9 12 9 30 10 31 11 12 11 41 13 14 13 15 14 19 15 25 16 17 16 18 16 29 17 37 19 20 19 21 20 34 22 23 22 24 22 33 24 28 25 26 25 27 25 35 26 28 28 29 28 30 31 32 31 33 34 35 34 36 36 37 37 38 37 40 -0.018723885 -1067.936563574412 -0.88402 -0.48774 -1.37176 -1.14443 -0.11859 -1.26302 0.69756 0.17539 0.87295 2.05888 5.23326 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:.5205,-2.0935,-2.445;.2522,-.7026,2.123;2.6391,-1.1368,-.3009;-2.1639,-2.2091,-1.4098;-2.782,-2.8161,-1.8283;.7469,.1742,3.4997;1.3559,-.4012,3.9717;-2.3174,-2.2977,-.4455;1.3259,.8271,3.0371;.0194,-1.0834,1.2416;-.7523,-1.6641,1.3819;2.1252,-1.9665,-.2574;1.3868,-1.7392,.3444;2.2722,1.9136,2.1058;2.73,1.3829,1.428;1.6146,2.4137,1.587;-2.3022,.4915,-2.0562;-1.4469,.5675,-2.5233;-2.3746,-.4664,-1.8757;3.3343,.5264,-.1353;2.8757,1.1074,-.7962;4.2755,.6301,-.3071;-3.2085,.1042,2.2804;-2.663,.1102,3.0735;-2.6607,.576,1.6187;.4311,3.0414,.324;-.3028,2.38,.3542;.0124,3.9064,.3726;-1.4297,1.1165,.4178;-1.7843,.94,-.4891;-.8628,.3389,.6188;-2.4711,-2.3163,1.3027;-2.7862,-3.0552,1.8322;-2.8632,-1.5004,1.6952;1.9818,2.1166,-1.7973;1.4074,2.5361,-1.1281;1.3868,1.5247,-2.3015;.2561,.4509,-3.1468;.4039,-.5061,-2.9187;-.359,-2.2314,-2.0529;.3123,.5006,-4.1065;1.1385,-2.0668,-1.6777; 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 1301.9785507236 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.099e-02 Time for diagonalization 0.013 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:.5205,-2.0935,-2.445;.2522,-.7026,2.123;2.6391,-1.1368,-.3009;-2.1639,-2.2091,-1.4098;-2.782,-2.8161,-1.8283;.7469,.1742,3.4997;1.3559,-.4012,3.9717;-2.3174,-2.2977,-.4455;1.3259,.8271,3.0371;.0194,-1.0834,1.2416;-.7523,-1.6641,1.3819;2.1252,-1.9665,-.2574;1.3868,-1.7392,.3444;2.2722,1.9136,2.1058;2.73,1.3829,1.428;1.6146,2.4137,1.587;-2.3022,.4915,-2.0562;-1.4469,.5675,-2.5233;-2.3746,-.4664,-1.8757;3.3343,.5264,-.1353;2.8757,1.1074,-.7962;4.2755,.6301,-.3071;-3.2085,.1042,2.2804;-2.663,.1102,3.0735;-2.6607,.576,1.6187;.4311,3.0414,.324;-.3028,2.38,.3542;.0124,3.9064,.3726;-1.4297,1.1165,.4178;-1.7843,.94,-.4891;-.8628,.3389,.6188;-2.4711,-2.3163,1.3027;-2.7862,-3.0552,1.8322;-2.8632,-1.5004,1.6952;1.9818,2.1166,-1.7973;1.4074,2.5361,-1.1281;1.3868,1.5247,-2.3015;.2561,.4509,-3.1468;.4039,-.5061,-2.9187;-.359,-2.2314,-2.0529;.3123,.5006,-4.1065;1.1385,-2.0668,-1.6777; 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 3004 GEPOL Volume 1599.5289 GEPOL Surface-area 1227.9922 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05476365 1301.97855072 -2370.03331437 -4069.92904404 1699.89572967 -0.09371316 -2129.34904327 1061.29427962 2.00637004 69.999936092385 69.999936092385 139.999872184771 -70.155164123055 -6.268050686893 -76.423214809949 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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