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:-.6756,-1.57,-3.0403;1.6562,2.1586,-2.8075;-.2415,-1.8162,1.1042;2.0547,-.88,-3.0946;1.0956,-1.0395,-3.1548;.7823,3.1037,2.1494;1.4011,3.8013,2.3873;2.3306,-1.4301,-2.3384;-.056,3.557,1.8935;2.2056,1.6496,-2.2032;2.1732,.7258,-2.5544;-1.1263,-2.2521,.9761;-1.2011,-2.9049,1.6802;2.4347,-2.496,-.8217;3.1333,-3.149,-.7144;1.6089,-3.0078,-1.0042;.258,.8058,3.6164;.466,1.652,3.1739;.7886,.1573,3.1396;1.2351,-1.0512,1.2198;1.7906,-1.5619,.5991;1.0826,-.1907,.768;-2.5054,-.8369,-1.2125;-2.2013,-1.4086,-.4921;-2.3755,.0639,-.86;.0421,-3.6475,-1.3039;-.4153,-3.3108,-.5148;-.2281,-3.0226,-2.0052;-1.9689,1.5992,.1302;-2.1081,1.12,.9803;-1.0016,1.5087,-.0228;-2.1732,.1294,2.4358;-1.9495,-.7102,2.0057;-1.3456,.3884,2.892;.7431,1.3304,.0116;1.2932,1.5045,-.7921;.9557,2.0167,.6718;-1.5739,4.1055,1.2726;-1.8231,3.2702,.8239;-1.3515,-1.2145,-2.4127;-1.3355,4.7004,.5549;-1.1595,-1.8295,-3.8301; 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 1285.2321494704 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 3.026e-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 0.040 sec Total time needed 0.054 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:-.6756,-1.57,-3.0403;1.6562,2.1586,-2.8075;-.2415,-1.8162,1.1042;2.0547,-.88,-3.0946;1.0956,-1.0395,-3.1548;.7823,3.1037,2.1494;1.4011,3.8013,2.3873;2.3306,-1.4301,-2.3384;-.056,3.557,1.8935;2.2056,1.6496,-2.2032;2.1732,.7258,-2.5544;-1.1263,-2.2521,.9761;-1.2011,-2.9049,1.6802;2.4347,-2.496,-.8217;3.1333,-3.149,-.7144;1.6089,-3.0078,-1.0042;.258,.8058,3.6164;.466,1.652,3.1739;.7886,.1573,3.1396;1.2351,-1.0512,1.2198;1.7906,-1.5619,.5991;1.0826,-.1907,.768;-2.5054,-.8369,-1.2125;-2.2013,-1.4086,-.4921;-2.3755,.0639,-.86;.0421,-3.6475,-1.3039;-.4153,-3.3108,-.5148;-.2281,-3.0226,-2.0052;-1.9689,1.5992,.1302;-2.1081,1.12,.9803;-1.0016,1.5087,-.0228;-2.1732,.1294,2.4358;-1.9495,-.7102,2.0057;-1.3456,.3884,2.892;.7431,1.3304,.0116;1.2932,1.5045,-.7921;.9557,2.0167,.6718;-1.5739,4.1055,1.2726;-1.8231,3.2702,.8239;-1.3515,-1.2145,-2.4127;-1.3355,4.7004,.5549;-1.1595,-1.8295,-3.8301; 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 3025 GEPOL Volume 1612.3534 GEPOL Surface-area 1239.1284 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1068.05150526 1285.23214947 -2353.28365473 -4035.13339378 1681.84973905 -0.09699085 -2129.30876794 1061.25726268 2.00640207 69.999999325932 69.999999325932 139.999998651863 -70.145203469042 -6.263363568971 -76.408567038013 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3300 -530.3248 -530.2993 -530.2570 -530.1814 -530.0790 -530.0688 -530.0392 -530.0264 -530.0046 -529.9849 -529.9012 -529.9008 -529.8984 -30.6065 -30.4914 -30.3106 -30.2812 -30.2313 -30.1116 -30.0634 -29.9633 -29.8616 -29.8002 -29.7220 -29.5584 -29.4459 -29.3898 -16.3890 -16.2140 -16.1414 -16.0924 -16.0295 -15.9011 -15.8606 -15.8437 -15.7818 -15.7402 -15.6997 -15.6517 -15.6225 -15.5724 -13.5109 -13.3686 -12.9497 -12.9142 -12.8105 -12.5166 -12.4369 -12.3339 -12.2360 -11.9755 -11.9357 -11.8238 -11.5810 -11.2632 -10.2623 -10.1903 -10.1522 -10.1451 -10.0734 -10.0282 -9.9973 -9.9393 -9.9331 -9.9224 -9.8623 -9.8089 -9.8032 -9.7851 2.4924 3.4701 3.8759 4.1979 4.5498 4.7826 5.0950 5.4904 6.0393 6.3353 6.4983 6.6788 7.1636 7.4455 8.1682 8.4120 8.5715 8.7332 8.7947 9.1430 9.2513 9.3866 9.4489 9.4705 9.5930 9.8739 10.0147 10.3938 21.9183 22.1745 22.5838 22.7265 22.9392 23.1411 23.3422 23.5734 23.8643 24.0915 24.2063 24.4069 24.5653 24.8898 25.0168 25.3052 25.4290 25.5013 25.8125 26.0234 26.1137 26.5764 26.7987 26.9881 27.1987 27.3211 27.6633 27.7570 27.9475 28.0691 28.2849 28.5410 28.8400 29.1157 29.1717 29.5082 29.9956 30.1893 30.5270 30.7284 30.8012 30.9726 31.2764 31.5560 31.8071 31.9118 32.0087 32.3981 32.4954 32.8937 32.9037 33.1094 33.2863 33.5247 33.7190 34.0904 34.3698 34.8533 35.3260 35.6080 37.0899 37.2524 37.6953 38.0674 38.6197 39.3212 39.4131 39.5039 40.5887 41.0678 46.3343 47.1583 47.7220 47.8525 48.0913 48.1436 48.2294 48.2782 48.3133 48.3531 48.3765 48.4603 48.4776 48.5318 48.5566 48.5900 48.5981 48.6379 48.6449 48.7262 48.7523 48.8156 48.8389 48.8580 48.8653 48.8937 48.9518 48.9849 49.0520 49.0849 49.2204 49.2461 49.3468 49.3979 49.6554 49.8231 50.2838 50.3848 50.8900 50.9924 51.7225 51.9943 52.2433 52.7863 53.1390 53.2984 53.7341 53.8964 53.9551 54.3603 54.7480 55.0393 55.1523 55.3126 55.5346 56.4584 67.6263 67.8590 68.2357 68.3737 68.6907 69.2254 69.3720 69.6109 69.7547 69.8000 70.1876 70.5513 71.6121 71.8453 73.2737 73.7382 74.1154 74.2953 74.3136 74.5225 74.9075 74.9525 75.0885 75.3355 75.5850 75.6520 76.1161 76.5922 686.7595 687.6687 690.0773 690.3230 691.6610 693.0732 693.9449 694.4767 694.8247 695.0096 695.8552 696.1120 696.5321 697.2376 -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 -0.900991 0.458225 0.469335 -0.939515 0.456483 -0.897814 0.470742 0.453729 0.468221 -0.917863 0.463609 -0.896006 0.468520 -0.898556 0.468750 0.465782 -0.918010 0.460438 0.449092 -0.946646 0.457651 0.462521 -0.926720 0.456458 0.453458 -0.931306 0.448003 0.454213 -0.935751 0.454597 0.458876 -0.933218 0.443718 0.448825 -0.933795 0.469034 0.464205 -0.906405 0.458789 0.470592 0.461674 0.467054 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 8.9010 0.5418 0.5307 8.9395 0.5435 8.8978 0.5293 0.5463 0.5318 8.9179 0.5364 8.8960 0.5315 8.8986 0.5313 0.5342 8.9180 0.5396 0.5509 8.9466 0.5423 0.5375 8.9267 0.5435 0.5465 8.9313 0.5520 0.5458 8.9358 0.5454 0.5411 8.9332 0.5563 0.5512 8.9338 0.5310 0.5358 8.9064 0.5412 0.5294 0.5383 0.5329 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 -0.9010 0.4582 0.4693 -0.9395 0.4565 -0.8978 0.4707 0.4537 0.4682 -0.9179 0.4636 -0.8960 0.4685 -0.8986 0.4687 0.4658 -0.9180 0.4604 0.4491 -0.9466 0.4577 0.4625 -0.9267 0.4565 0.4535 -0.9313 0.4480 0.4542 -0.9358 0.4546 0.4589 -0.9332 0.4437 0.4488 -0.9338 0.4690 0.4642 -0.9064 0.4588 0.4706 0.4617 0.4671 1.6811 0.7741 0.8070 1.6056 0.8122 1.6857 0.7640 0.8162 0.8053 1.6277 0.8123 1.6994 0.7649 1.6862 0.7659 0.8082 1.6228 0.8109 0.7999 1.6153 0.8142 0.8098 1.6201 0.8047 0.8196 1.6129 0.8188 0.8171 1.6498 0.8202 0.8144 1.6048 0.8208 0.8267 1.6553 0.8101 0.8029 1.6387 0.8139 0.8045 0.7714 0.7663 1.6811 0.7741 0.8070 1.6056 0.8122 1.6857 0.7640 0.8162 0.8053 1.6277 0.8123 1.6994 0.7649 1.6862 0.7659 0.8082 1.6228 0.8109 0.7999 1.6153 0.8142 0.8098 1.6201 0.8047 0.8196 1.6129 0.8188 0.8171 1.6498 0.8202 0.8144 1.6048 0.8208 0.8267 1.6553 0.8101 0.8029 1.6387 0.8139 0.8045 0.7714 0.7663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1138 0.1309 0.6340 0.7651 0.7749 0.6142 0.1841 0.6972 0.6942 0.1695 0.7618 0.6378 0.1267 0.1242 0.1230 0.1650 0.6431 0.1789 0.7619 0.1076 0.7636 0.6309 0.1310 0.1725 0.6837 0.7541 0.1490 0.6804 0.6550 0.1515 0.7208 0.6876 0.1670 0.1314 0.7090 0.6864 0.6569 0.6617 0.1419 0.1619 0.1469 0.7198 0.6782 0.6276 0.6733 0.6706 0.7726 0 4 0 27 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 10 5 6 5 8 5 17 5 36 7 13 8 37 9 10 9 35 11 12 11 26 13 14 13 15 13 20 15 25 16 17 16 18 16 33 19 20 19 21 21 34 22 23 22 24 22 39 24 28 25 26 25 27 28 29 28 30 28 38 29 31 30 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018780933 -1067.934646013398 1.26326 0.18444 1.44770 0.04036 0.15554 0.19591 -0.91613 -0.08327 -0.99940 1.77004 4.49907 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:-.677,-1.5691,-3.0431;1.6518,2.1581,-2.8052;-.2417,-1.8183,1.1061;2.053,-.8789,-3.096;1.0937,-1.0384,-3.1535;.7818,3.1067,2.1506;1.4031,3.8035,2.3827;2.3293,-1.428,-2.3391;-.0571,3.558,1.8944;2.2043,1.6506,-2.2028;2.1726,.7268,-2.5538;-1.126,-2.2539,.976;-1.2025,-2.907,1.6797;2.4361,-2.4948,-.8245;3.1347,-3.1482,-.7182;1.6079,-3.0084,-.9906;.2566,.8076,3.6172;.4648,1.6539,3.1753;.7898,.1601,3.1424;1.2365,-1.054,1.2215;1.7909,-1.5652,.6;1.0844,-.1929,.7705;-2.5066,-.8382,-1.2137;-2.2015,-1.4095,-.4934;-2.3741,.0625,-.862;.0427,-3.6468,-1.3062;-.4162,-3.3113,-.5174;-.2269,-3.0209,-2.0067;-1.967,1.5979,.1296;-2.1063,1.1205,.9807;-.9995,1.5082,-.0214;-2.1738,.1292,2.4353;-1.9507,-.711,2.0057;-1.3454,.3869,2.8916;.7454,1.3292,.0134;1.2945,1.504,-.7907;.9579,2.0155,.6735;-1.5741,4.1064,1.2707;-1.8213,3.2706,.8221;-1.3532,-1.2155,-2.4149;-1.3338,4.7008,.5529;-1.1621,-1.8283,-3.8324; 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 1284.9746559471 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 3.027e-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:-.677,-1.5691,-3.0431;1.6518,2.1581,-2.8052;-.2417,-1.8183,1.1061;2.053,-.8789,-3.096;1.0937,-1.0384,-3.1535;.7818,3.1067,2.1506;1.4031,3.8035,2.3827;2.3293,-1.428,-2.3391;-.0571,3.558,1.8944;2.2043,1.6506,-2.2028;2.1726,.7268,-2.5538;-1.126,-2.2539,.976;-1.2025,-2.907,1.6797;2.4361,-2.4948,-.8245;3.1347,-3.1482,-.7182;1.6079,-3.0084,-.9906;.2566,.8076,3.6172;.4648,1.6539,3.1753;.7898,.1601,3.1424;1.2365,-1.054,1.2215;1.7909,-1.5652,.6;1.0844,-.1929,.7705;-2.5066,-.8382,-1.2137;-2.2015,-1.4095,-.4934;-2.3741,.0625,-.862;.0427,-3.6468,-1.3062;-.4162,-3.3113,-.5174;-.2269,-3.0209,-2.0067;-1.967,1.5979,.1296;-2.1063,1.1205,.9807;-.9995,1.5082,-.0214;-2.1738,.1292,2.4353;-1.9507,-.711,2.0057;-1.3454,.3869,2.8916;.7454,1.3292,.0134;1.2945,1.504,-.7907;.9579,2.0155,.6735;-1.5741,4.1064,1.2707;-1.8213,3.2706,.8221;-1.3532,-1.2155,-2.4149;-1.3338,4.7008,.5529;-1.1621,-1.8283,-3.8324; 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 3023 GEPOL Volume 1612.6495 GEPOL Surface-area 1239.5320 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05140931 1284.97465595 -2353.02606526 -4034.60881965 1681.58275440 -0.09713993 -2129.30786581 1061.25645650 2.00640274 69.999997172214 69.999997172214 139.999994344427 -70.145062108671 -6.263241782679 -76.408303891351 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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69.7649 69.7977 70.1917 70.5459 71.6159 71.8256 73.2771 73.7307 74.1013 74.2600 74.3268 74.5151 74.9030 74.9677 75.0836 75.3254 75.5758 75.6399 76.0976 76.6003 686.7560 687.6693 690.0747 690.3200 691.6480 693.0707 693.9463 694.4745 694.8212 695.0039 695.8516 696.1145 696.5248 697.2322 -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 -0.900998 0.458251 0.469268 -0.939636 0.456414 -0.897937 0.470721 0.453721 0.468174 -0.917802 0.463562 -0.896003 0.468514 -0.898420 0.468748 0.465759 -0.917795 0.460478 0.449186 -0.946507 0.457516 0.462450 -0.926575 0.456414 0.453454 -0.931200 0.448069 0.454074 -0.935755 0.454532 0.458804 -0.933071 0.443658 0.448868 -0.933716 0.469036 0.464067 -0.906352 0.458718 0.470558 0.461700 0.467053 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 8.9010 0.5417 0.5307 8.9396 0.5436 8.8979 0.5293 0.5463 0.5318 8.9178 0.5364 8.8960 0.5315 8.8984 0.5313 0.5342 8.9178 0.5395 0.5508 8.9465 0.5425 0.5375 8.9266 0.5436 0.5465 8.9312 0.5519 0.5459 8.9358 0.5455 0.5412 8.9331 0.5563 0.5511 8.9337 0.5310 0.5359 8.9064 0.5413 0.5294 0.5383 0.5329 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 -0.9010 0.4583 0.4693 -0.9396 0.4564 -0.8979 0.4707 0.4537 0.4682 -0.9178 0.4636 -0.8960 0.4685 -0.8984 0.4687 0.4658 -0.9178 0.4605 0.4492 -0.9465 0.4575 0.4625 -0.9266 0.4564 0.4535 -0.9312 0.4481 0.4541 -0.9358 0.4545 0.4588 -0.9331 0.4437 0.4489 -0.9337 0.4690 0.4641 -0.9064 0.4587 0.4706 0.4617 0.4671 1.6811 0.7741 0.8071 1.6055 0.8123 1.6853 0.7640 0.8162 0.8054 1.6278 0.8124 1.6992 0.7649 1.6864 0.7658 0.8082 1.6231 0.8109 0.7997 1.6152 0.8142 0.8099 1.6203 0.8047 0.8196 1.6130 0.8187 0.8173 1.6497 0.8202 0.8145 1.6050 0.8208 0.8266 1.6553 0.8101 0.8030 1.6388 0.8140 0.8045 0.7714 0.7663 1.6811 0.7741 0.8071 1.6055 0.8123 1.6853 0.7640 0.8162 0.8054 1.6278 0.8124 1.6992 0.7649 1.6864 0.7658 0.8082 1.6231 0.8109 0.7997 1.6152 0.8142 0.8099 1.6203 0.8047 0.8196 1.6130 0.8187 0.8173 1.6497 0.8202 0.8145 1.6050 0.8208 0.8266 1.6553 0.8101 0.8030 1.6388 0.8140 0.8045 0.7714 0.7663 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1138 0.1307 0.6341 0.7651 0.7749 0.6146 0.1839 0.6972 0.6941 0.1695 0.7618 0.6379 0.1265 0.1240 0.1231 0.1649 0.6431 0.1790 0.7620 0.1075 0.7637 0.6311 0.1309 0.1724 0.6839 0.7543 0.1489 0.6806 0.6553 0.1512 0.7210 0.6877 0.1670 0.1313 0.7090 0.6866 0.6569 0.6618 0.1418 0.1620 0.1469 0.7200 0.6782 0.6275 0.6736 0.6707 0.7726 0 4 0 27 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 10 5 6 5 8 5 17 5 36 7 13 8 37 9 10 9 35 11 12 11 26 13 14 13 15 13 20 15 25 16 17 16 18 16 33 19 20 19 21 21 34 22 23 22 24 22 39 24 28 25 26 25 27 28 29 28 30 28 38 29 31 30 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018773198 -1067.934644481499 1.26482 0.18406 1.44888 0.03575 0.15543 0.19119 -0.89684 -0.08216 -0.97900 1.75905 4.47115 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:-.678,-1.5691,-3.0451;1.6485,2.1588,-2.803;-.2418,-1.8212,1.1071;2.052,-.8781,-3.0952;1.0929,-1.0387,-3.1538;.782,3.1096,2.1515;1.4052,3.8057,2.3805;2.3274,-1.4273,-2.3379;-.0565,3.5602,1.8934;2.2026,1.6515,-2.2021;2.1704,.7279,-2.5536;-1.1266,-2.2554,.9767;-1.2039,-2.9093,1.6797;2.4365,-2.4938,-.8219;3.1346,-3.1485,-.7194;1.6104,-3.0062,-1.0006;.2554,.8096,3.6182;.4638,1.6558,3.1766;.7899,.1625,3.1446;1.2368,-1.0561,1.2245;1.7916,-1.5677,.6037;1.0852,-.1952,.7733;-2.507,-.8392,-1.2149;-2.2021,-1.4106,-.4946;-2.3741,.0613,-.8628;.0431,-3.6465,-1.306;-.4161,-3.3104,-.5177;-.2269,-3.0212,-2.0069;-1.9649,1.5972,.1291;-2.1055,1.119,.9797;-.9975,1.5063,-.0206;-2.174,.1292,2.4351;-1.9506,-.7112,2.0061;-1.3453,.3872,2.8911;.7476,1.328,.0158;1.296,1.5032,-.7888;.9596,2.0148,.6752;-1.5737,4.1072,1.2688;-1.8208,3.2712,.8209;-1.3542,-1.2157,-2.4167;-1.333,4.7011,.5505;-1.1639,-1.8276,-3.8342; 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 1284.7889413524 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 3.028e-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:-.678,-1.5691,-3.0451;1.6485,2.1588,-2.803;-.2418,-1.8212,1.1071;2.052,-.8781,-3.0952;1.0929,-1.0387,-3.1538;.782,3.1096,2.1515;1.4052,3.8057,2.3805;2.3274,-1.4273,-2.3379;-.0565,3.5602,1.8934;2.2026,1.6515,-2.2021;2.1704,.7279,-2.5536;-1.1266,-2.2554,.9767;-1.2039,-2.9093,1.6797;2.4365,-2.4938,-.8219;3.1346,-3.1485,-.7194;1.6104,-3.0062,-1.0006;.2554,.8096,3.6182;.4638,1.6558,3.1766;.7899,.1625,3.1446;1.2368,-1.0561,1.2245;1.7916,-1.5677,.6037;1.0852,-.1952,.7733;-2.507,-.8392,-1.2149;-2.2021,-1.4106,-.4946;-2.3741,.0613,-.8628;.0431,-3.6465,-1.306;-.4161,-3.3104,-.5177;-.2269,-3.0212,-2.0069;-1.9649,1.5972,.1291;-2.1055,1.119,.9797;-.9975,1.5063,-.0206;-2.174,.1292,2.4351;-1.9506,-.7112,2.0061;-1.3453,.3872,2.8911;.7476,1.328,.0158;1.296,1.5032,-.7888;.9596,2.0148,.6752;-1.5737,4.1072,1.2688;-1.8208,3.2712,.8209;-1.3542,-1.2157,-2.4167;-1.333,4.7011,.5505;-1.1639,-1.8276,-3.8342; 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 3024 GEPOL Volume 1612.8543 GEPOL Surface-area 1239.9286 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05135666 1284.78894135 -2352.84029802 -4034.23820224 1681.39790422 -0.09714518 -2129.30831765 1061.25696098 2.00640222 69.999998890653 69.999998890653 139.999997781307 -70.145013198430 -6.263155633206 -76.408168831636 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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69.7646 69.8007 70.1844 70.5398 71.6167 71.8273 73.2741 73.7170 74.0984 74.2659 74.2943 74.5205 74.9040 74.9518 75.0866 75.3245 75.5731 75.6358 76.1004 76.6063 686.7552 687.6690 690.0718 690.3171 691.6467 693.0633 693.9434 694.4691 694.8145 695.0007 695.8505 696.1056 696.5225 697.2289 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 -0.901017 0.458252 0.469267 -0.939549 0.456416 -0.898052 0.470702 0.453692 0.468160 -0.917755 0.463589 -0.895960 0.468508 -0.898382 0.468779 0.465736 -0.917653 0.460481 0.449221 -0.946621 0.457556 0.462417 -0.926449 0.456409 0.453444 -0.931192 0.448019 0.454094 -0.935775 0.454495 0.458753 -0.933074 0.443655 0.448876 -0.933699 0.469024 0.463994 -0.906339 0.458701 0.470535 0.461714 0.467026 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 8.9010 0.5417 0.5307 8.9395 0.5436 8.8981 0.5293 0.5463 0.5318 8.9178 0.5364 8.8960 0.5315 8.8984 0.5312 0.5343 8.9177 0.5395 0.5508 8.9466 0.5424 0.5376 8.9264 0.5436 0.5466 8.9312 0.5520 0.5459 8.9358 0.5455 0.5412 8.9331 0.5563 0.5511 8.9337 0.5310 0.5360 8.9063 0.5413 0.5295 0.5383 0.5330 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 -0.9010 0.4583 0.4693 -0.9395 0.4564 -0.8981 0.4707 0.4537 0.4682 -0.9178 0.4636 -0.8960 0.4685 -0.8984 0.4688 0.4657 -0.9177 0.4605 0.4492 -0.9466 0.4576 0.4624 -0.9264 0.4564 0.4534 -0.9312 0.4480 0.4541 -0.9358 0.4545 0.4588 -0.9331 0.4437 0.4489 -0.9337 0.4690 0.4640 -0.9063 0.4587 0.4705 0.4617 0.4670 1.6810 0.7741 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0.1075 0.7637 0.6313 0.1309 0.1722 0.6840 0.7543 0.1489 0.6806 0.6555 0.1511 0.7211 0.6878 0.1669 0.1312 0.7091 0.6868 0.6570 0.6618 0.1418 0.1620 0.1469 0.7201 0.6782 0.6275 0.6738 0.6709 0.7726 0 4 0 27 0 39 0 41 1 9 2 11 2 19 3 4 3 7 3 10 5 6 5 8 5 17 5 36 7 13 8 37 9 10 9 35 11 12 11 26 13 14 13 15 13 20 15 25 16 17 16 18 16 33 19 20 19 21 21 34 22 23 22 24 22 39 24 28 25 26 25 27 28 29 28 30 28 38 29 31 30 34 31 32 31 33 34 35 34 36 37 38 37 40 -0.018766274 -1067.934664087338 1.26527 0.18431 1.44958 0.03031 0.15464 0.18495 -0.91331 -0.08327 -0.99658 1.76880 4.49593 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:-.678,-1.5691,-3.0451;1.6485,2.1588,-2.803;-.2418,-1.8212,1.1071;2.052,-.8781,-3.0952;1.0929,-1.0387,-3.1538;.782,3.1096,2.1515;1.4052,3.8057,2.3805;2.3274,-1.4273,-2.3379;-.0565,3.5602,1.8934;2.2026,1.6515,-2.2021;2.1704,.7279,-2.5536;-1.1266,-2.2554,.9767;-1.2039,-2.9093,1.6797;2.4365,-2.4938,-.8219;3.1346,-3.1485,-.7194;1.6104,-3.0062,-1.0006;.2554,.8096,3.6182;.4638,1.6558,3.1766;.7899,.1625,3.1446;1.2368,-1.0561,1.2245;1.7916,-1.5677,.6037;1.0852,-.1952,.7733;-2.507,-.8392,-1.2149;-2.2021,-1.4106,-.4946;-2.3741,.0613,-.8628;.0431,-3.6465,-1.306;-.4161,-3.3104,-.5177;-.2269,-3.0212,-2.0069;-1.9649,1.5972,.1291;-2.1055,1.119,.9797;-.9975,1.5063,-.0206;-2.174,.1292,2.4351;-1.9506,-.7112,2.0061;-1.3453,.3872,2.8911;.7476,1.328,.0158;1.296,1.5032,-.7888;.9596,2.0148,.6752;-1.5737,4.1072,1.2688;-1.8208,3.2712,.8209;-1.3542,-1.2157,-2.4167;-1.333,4.7011,.5505;-1.1639,-1.8276,-3.8342; 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 1284.7889413524 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 3.028e-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:-.678,-1.5691,-3.0451;1.6485,2.1588,-2.803;-.2418,-1.8212,1.1071;2.052,-.8781,-3.0952;1.0929,-1.0387,-3.1538;.782,3.1096,2.1515;1.4052,3.8057,2.3805;2.3274,-1.4273,-2.3379;-.0565,3.5602,1.8934;2.2026,1.6515,-2.2021;2.1704,.7279,-2.5536;-1.1266,-2.2554,.9767;-1.2039,-2.9093,1.6797;2.4365,-2.4938,-.8219;3.1346,-3.1485,-.7194;1.6104,-3.0062,-1.0006;.2554,.8096,3.6182;.4638,1.6558,3.1766;.7899,.1625,3.1446;1.2368,-1.0561,1.2245;1.7916,-1.5677,.6037;1.0852,-.1952,.7733;-2.507,-.8392,-1.2149;-2.2021,-1.4106,-.4946;-2.3741,.0613,-.8628;.0431,-3.6465,-1.306;-.4161,-3.3104,-.5177;-.2269,-3.0212,-2.0069;-1.9649,1.5972,.1291;-2.1055,1.119,.9797;-.9975,1.5063,-.0206;-2.174,.1292,2.4351;-1.9506,-.7112,2.0061;-1.3453,.3872,2.8911;.7476,1.328,.0158;1.296,1.5032,-.7888;.9596,2.0148,.6752;-1.5737,4.1072,1.2688;-1.8208,3.2712,.8209;-1.3542,-1.2157,-2.4167;-1.333,4.7011,.5505;-1.1639,-1.8276,-3.8342; 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 3024 GEPOL Volume 1612.8543 GEPOL Surface-area 1239.9286 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05134660 1284.78894135 -2352.84028795 -4034.23859153 1681.39830358 -0.09713172 -2129.30842349 1061.25707689 2.00640210 69.999998902784 69.999998902784 139.999997805568 -70.145084388342 -6.263156292093 -76.408240680435 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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