Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2065,1.9363,2.5345;-3.7565,.4761,.0825;.4372,-2.4143,-1.771;-1.7075,-.4309,-2.9452;-1.9216,-.0393,-3.7979;.0261,.9801,-1.4756;.6046,.2265,-1.2135;-1.0679,.1839,-2.5142;.6349,1.7274,-1.6821;-3.7439,1.1676,.779;-4.0114,.7064,1.5797;-.2951,-2.8417,-2.2445;-.7786,-2.0957,-2.6372;1.3918,-1.2105,-.6205;.8191,-1.3274,.164;2.2749,-.9878,-.2492;-.391,-1.3862,1.5655;-1.0006,-1.9709,1.0598;-.6995,-.4683,1.4051;1.9676,-.7803,2.9548;2.0537,-1.2275,3.8031;1.1668,-1.1495,2.5394;3.6786,-.4581,.6885;3.5452,.5041,.5958;3.262,-.6645,1.5425;-3.6245,-.8261,-1.0881;-2.9881,-.633,-1.8167;-4.4448,-1.0812,-1.5237;-1.0272,1.2367,1.0371;-2.0089,1.2917,.9805;-.7017,1.2288,.111;-2.021,-2.9109,-.0158;-2.6627,-2.2388,-.3073;-1.4181,-2.9974,-.7817;2.988,2.2654,.5539;3.6676,2.8656,.8774;2.3196,2.2038,1.2835;1.7905,3.0194,-1.7789;1.2802,3.8123,-1.5839;1.4803,1.0451,2.8143;2.2566,2.809,-.9401;.3598,1.7928,2.0706; 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 1293.5774623259 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 3.176e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2065,1.9363,2.5345;-3.7565,.4761,.0825;.4372,-2.4143,-1.771;-1.7075,-.4309,-2.9452;-1.9216,-.0393,-3.7979;.0261,.9801,-1.4756;.6046,.2265,-1.2135;-1.0679,.1839,-2.5142;.6349,1.7274,-1.6821;-3.7439,1.1676,.779;-4.0114,.7064,1.5797;-.2951,-2.8417,-2.2445;-.7786,-2.0957,-2.6372;1.3918,-1.2105,-.6205;.8191,-1.3274,.164;2.2749,-.9878,-.2492;-.391,-1.3862,1.5655;-1.0006,-1.9709,1.0598;-.6995,-.4683,1.4051;1.9676,-.7803,2.9548;2.0537,-1.2275,3.8031;1.1668,-1.1495,2.5394;3.6786,-.4581,.6885;3.5452,.5041,.5958;3.262,-.6645,1.5425;-3.6245,-.8261,-1.0881;-2.9881,-.633,-1.8167;-4.4448,-1.0812,-1.5237;-1.0272,1.2367,1.0371;-2.0089,1.2917,.9805;-.7017,1.2288,.111;-2.021,-2.9109,-.0158;-2.6627,-2.2388,-.3073;-1.4181,-2.9974,-.7817;2.988,2.2654,.5539;3.6676,2.8656,.8774;2.3196,2.2038,1.2835;1.7905,3.0194,-1.7789;1.2802,3.8123,-1.5839;1.4803,1.0451,2.8143;2.2566,2.809,-.9401;.3598,1.7928,2.0706; 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 2997 GEPOL Volume 1600.2706 GEPOL Surface-area 1212.7543 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05628308 1293.57746233 -2361.63374540 -4052.23550873 1690.60176333 -0.09393058 -2129.30173518 1061.24545210 2.00641777 69.999806370319 69.999806370319 139.999612740637 -70.147086524060 -6.266309851595 -76.413396375655 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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23.9535 24.2143 24.3849 24.5777 25.0467 25.1264 25.5228 25.7009 25.8615 25.8964 26.0197 26.4472 26.7549 26.9135 26.9847 27.1217 27.2006 27.5482 27.8248 28.0448 28.2317 28.3557 28.6549 29.1033 29.2215 29.4475 29.7978 29.9651 30.0934 30.3766 30.5708 30.6953 30.8820 31.1136 31.5245 31.7519 31.9234 32.1645 32.3211 32.5123 32.8711 33.0091 33.3797 33.4583 33.6239 33.9678 34.0824 34.2877 34.6297 35.4305 35.6041 37.0111 37.5716 37.9497 38.0626 38.7311 38.7881 39.9377 40.3563 40.6355 41.0437 46.0909 46.9564 47.5893 47.9204 48.0862 48.1366 48.1854 48.2412 48.2929 48.3206 48.3504 48.4137 48.4289 48.4696 48.4961 48.5651 48.6121 48.6493 48.6793 48.7072 48.7735 48.7999 48.8432 48.8563 48.9040 48.9408 48.9538 48.9848 49.1081 49.1638 49.1981 49.3261 49.4078 49.4669 49.7006 50.2644 50.3582 50.5512 50.8781 51.4605 51.7789 52.3034 52.6680 53.0194 53.2102 53.2692 53.6042 53.9921 54.1934 54.4862 54.7816 55.1324 55.6144 55.8808 56.4787 56.6011 67.7808 67.9821 68.4505 68.6021 68.8527 69.1791 69.3086 69.4843 69.8518 70.1290 70.4382 71.3008 72.1426 72.7720 73.3417 73.5819 73.8970 74.2162 74.4260 74.4948 74.5863 74.8876 75.1844 75.3749 75.4330 75.6930 75.8271 76.0994 686.6856 687.8952 689.2755 691.6067 692.5440 692.8936 693.5759 693.9423 694.8673 695.6753 695.9700 696.1321 696.4177 697.4235 -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 -0.936616 0.464411 0.453483 -0.897284 0.471838 -0.939819 0.464434 0.477544 0.465310 -0.911959 0.459172 -0.929992 0.449626 -0.936116 0.451493 0.458301 -0.951116 0.459333 0.454173 -0.890220 0.471663 0.473171 -0.934161 0.452360 0.451040 -0.894731 0.475321 0.470597 -0.943614 0.462297 0.460041 -0.940262 0.449426 0.443683 -0.896982 0.469456 0.469958 -0.912436 0.459552 0.452030 0.465051 0.460548 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 8.9366 0.5356 0.5465 8.8973 0.5282 8.9398 0.5356 0.5225 0.5347 8.9120 0.5408 8.9300 0.5504 8.9361 0.5485 0.5417 8.9511 0.5407 0.5458 8.8902 0.5283 0.5268 8.9342 0.5476 0.5490 8.8947 0.5247 0.5294 8.9436 0.5377 0.5400 8.9403 0.5506 0.5563 8.8970 0.5305 0.5300 8.9124 0.5404 0.5480 0.5349 0.5395 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 -0.9366 0.4644 0.4535 -0.8973 0.4718 -0.9398 0.4644 0.4775 0.4653 -0.9120 0.4592 -0.9300 0.4496 -0.9361 0.4515 0.4583 -0.9511 0.4593 0.4542 -0.8902 0.4717 0.4732 -0.9342 0.4524 0.4510 -0.8947 0.4753 0.4706 -0.9436 0.4623 0.4600 -0.9403 0.4494 0.4437 -0.8970 0.4695 0.4700 -0.9124 0.4596 0.4520 0.4651 0.4605 1.6120 0.8078 0.8118 1.6903 0.7631 1.6495 0.8072 0.7925 0.8132 1.6337 0.7731 1.6088 0.8170 1.6398 0.8205 0.8206 1.6152 0.8194 0.8200 1.6904 0.7633 0.7924 1.6114 0.8182 0.8152 1.6952 0.7964 0.7633 1.6377 0.8151 0.8123 1.6003 0.8197 0.8305 1.6930 0.7639 0.8063 1.6341 0.7733 0.8168 0.8069 0.8099 1.6120 0.8078 0.8118 1.6903 0.7631 1.6495 0.8072 0.7925 0.8132 1.6337 0.7731 1.6088 0.8170 1.6398 0.8205 0.8206 1.6152 0.8194 0.8200 1.6904 0.7633 0.7924 1.6114 0.8182 0.8152 1.6952 0.7964 0.7633 1.6377 0.8151 0.8123 1.6003 0.8197 0.8305 1.6930 0.7639 0.8063 1.6341 0.7733 0.8168 0.8069 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1793 0.6997 0.6886 0.6684 0.1377 0.7126 0.7607 0.6361 0.1049 0.1531 0.6425 0.1527 0.6449 0.1515 0.1600 0.1666 0.7746 0.1617 0.7115 0.1438 0.6693 0.6545 0.1427 0.1649 0.6500 0.6612 0.1080 0.1659 0.1533 0.7614 0.6766 0.1038 0.1163 0.6928 0.7105 0.1254 0.6387 0.7620 0.1186 0.6505 0.6566 0.1208 0.7010 0.6871 0.7630 0.6228 0.1399 0.7741 0.6649 0 36 0 39 0 41 1 9 1 25 2 11 3 4 3 7 3 12 3 26 5 6 5 7 5 8 5 30 6 13 8 37 9 10 9 29 11 12 11 33 13 14 13 15 14 16 15 22 16 17 16 18 16 21 17 31 18 28 19 20 19 21 19 24 19 39 22 23 22 24 23 34 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019031650 -1067.935913054382 -1.47747 -0.14335 -1.62083 1.71146 0.40765 2.11911 0.16752 -0.15224 0.01529 2.66795 6.78139 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2075,1.9363,2.5307;-3.7558,.4773,.0853;.4375,-2.4094,-1.7732;-1.7088,-.4305,-2.9447;-1.9223,-.0397,-3.7979;.0262,.9788,-1.4759;.606,.227,-1.2118;-1.0694,.1841,-2.5131;.6332,1.7278,-1.6797;-3.7403,1.1718,.7779;-4.0157,.7152,1.579;-.2939,-2.8394,-2.2455;-.7774,-2.0945,-2.6398;1.392,-1.2101,-.6209;.8193,-1.3281,.1633;2.2749,-.9881,-.2484;-.3896,-1.387,1.5634;-1.0031,-1.9709,1.061;-.7003,-.469,1.4073;1.9639,-.7815,2.9533;2.0481,-1.2253,3.8029;1.1655,-1.1539,2.5372;3.6767,-.4578,.6892;3.5454,.5053,.6002;3.2621,-.6637,1.5441;-3.6217,-.8252,-1.0845;-2.9879,-.6312,-1.8143;-4.4423,-1.0831,-1.5169;-1.0263,1.235,1.0358;-2.007,1.2892,.9785;-.6999,1.2262,.1099;-2.0172,-2.9132,-.0155;-2.6622,-2.2454,-.3106;-1.414,-2.9968,-.7806;2.9884,2.2649,.5518;3.6672,2.8654,.8765;2.3195,2.2024,1.2811;1.7884,3.0177,-1.7786;1.2804,3.8115,-1.5842;1.4787,1.0451,2.814;2.2552,2.8108,-.9398;.3597,1.7911,2.0693; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1294.0486646005 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 3.172e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2075,1.9363,2.5307;-3.7558,.4773,.0853;.4375,-2.4094,-1.7732;-1.7088,-.4305,-2.9447;-1.9223,-.0397,-3.7979;.0262,.9788,-1.4759;.606,.227,-1.2118;-1.0694,.1841,-2.5131;.6332,1.7278,-1.6797;-3.7403,1.1718,.7779;-4.0157,.7152,1.579;-.2939,-2.8394,-2.2455;-.7774,-2.0945,-2.6398;1.392,-1.2101,-.6209;.8193,-1.3281,.1633;2.2749,-.9881,-.2484;-.3896,-1.387,1.5634;-1.0031,-1.9709,1.061;-.7003,-.469,1.4073;1.9639,-.7815,2.9533;2.0481,-1.2253,3.8029;1.1655,-1.1539,2.5372;3.6767,-.4578,.6892;3.5454,.5053,.6002;3.2621,-.6637,1.5441;-3.6217,-.8252,-1.0845;-2.9879,-.6312,-1.8143;-4.4423,-1.0831,-1.5169;-1.0263,1.235,1.0358;-2.007,1.2892,.9785;-.6999,1.2262,.1099;-2.0172,-2.9132,-.0155;-2.6622,-2.2454,-.3106;-1.414,-2.9968,-.7806;2.9884,2.2649,.5518;3.6672,2.8654,.8765;2.3195,2.2024,1.2811;1.7884,3.0177,-1.7786;1.2804,3.8115,-1.5842;1.4787,1.0451,2.814;2.2552,2.8108,-.9398;.3597,1.7911,2.0693; 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 2997 GEPOL Volume 1599.8690 GEPOL Surface-area 1212.0951 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05646494 1294.04866460 -2362.10512954 -4053.20362441 1691.09849487 -0.09375861 -2129.31750607 1061.26104113 2.00640316 69.999805794711 69.999805794711 139.999611589423 -70.148697214316 -6.266614955162 -76.415312169478 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 -530.4021 -530.3922 -530.3702 -530.3568 -530.0936 -530.0810 -530.0584 -530.0102 -529.9553 -529.9271 -529.9211 -529.9065 -529.8477 -529.8270 -30.6408 -30.5251 -30.3612 -30.2923 -30.2018 -30.1178 -30.0305 -29.9857 -29.8585 -29.7474 -29.6085 -29.5786 -29.5179 -29.2338 -16.4675 -16.3503 -16.2096 -16.1025 -16.0637 -16.0134 -15.9322 -15.9037 -15.7465 -15.7212 -15.6299 -15.5786 -15.5452 -15.4935 -13.4906 -13.3304 -13.1188 -12.8028 -12.7508 -12.6435 -12.3893 -12.3170 -12.1734 -12.0433 -11.8655 -11.7744 -11.6031 -11.2791 -10.3024 -10.2604 -10.1867 -10.1465 -10.0448 -9.9999 -9.9683 -9.9216 -9.9084 -9.8702 -9.8408 -9.8215 -9.7665 -9.7003 2.5793 3.4457 3.9799 4.2316 4.7394 4.9584 5.0911 5.5166 5.8020 6.3821 6.4813 7.0328 7.5418 7.7812 8.1470 8.3610 8.6720 8.8116 8.9432 9.1384 9.1738 9.4570 9.4990 9.7467 9.8044 9.8793 10.0860 10.2013 22.2166 22.3797 22.4685 22.6944 22.8504 23.0582 23.3651 23.5497 23.6747 23.9481 24.2126 24.3801 24.5728 25.0512 25.1303 25.5231 25.7011 25.8625 25.8940 26.0207 26.4452 26.7551 26.9203 26.9925 27.1270 27.2057 27.5593 27.8234 28.0508 28.2403 28.3676 28.6653 29.1129 29.2343 29.4459 29.8041 29.9766 30.1044 30.3853 30.5998 30.6969 30.8831 31.1190 31.5345 31.7577 31.9344 32.1803 32.3232 32.5268 32.8733 33.0137 33.3913 33.4635 33.6386 33.9672 34.0774 34.2976 34.6401 35.4336 35.6061 37.0317 37.5630 37.9648 38.0641 38.7237 38.7859 39.9506 40.3654 40.6262 41.0144 46.0977 46.9602 47.5900 47.9187 48.0875 48.1374 48.1845 48.2376 48.2932 48.3175 48.3470 48.4111 48.4237 48.4670 48.4917 48.5628 48.6088 48.6469 48.6781 48.7072 48.7737 48.8013 48.8435 48.8559 48.9073 48.9430 48.9520 48.9869 49.1090 49.1611 49.1980 49.3173 49.4012 49.4637 49.7020 50.2648 50.3564 50.5604 50.8785 51.4541 51.7758 52.3052 52.6661 53.0197 53.2091 53.2720 53.5985 53.9877 54.2004 54.4763 54.7776 55.1334 55.6112 55.8802 56.4639 56.6007 67.7941 67.9970 68.4683 68.6317 68.8633 69.1989 69.3268 69.4869 69.8572 70.1386 70.4640 71.3462 72.1597 72.8145 73.3581 73.5954 73.9123 74.2014 74.4296 74.4966 74.5727 74.8891 75.2094 75.3941 75.4640 75.7300 75.8660 76.1500 686.6965 687.9056 689.2853 691.6189 692.5438 692.9009 693.5925 693.9517 694.8860 695.6835 695.9887 696.1523 696.4287 697.4441 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 -0.936504 0.464482 0.453497 -0.897315 0.471780 -0.940122 0.464510 0.477604 0.465475 -0.911862 0.459185 -0.930096 0.449549 -0.936390 0.451638 0.458393 -0.951144 0.459458 0.454278 -0.890410 0.471529 0.473238 -0.934120 0.452365 0.451074 -0.894694 0.475310 0.470549 -0.944070 0.462410 0.460053 -0.940054 0.449384 0.443707 -0.896981 0.469373 0.470040 -0.912372 0.459537 0.452037 0.465079 0.460602 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 8.9365 0.5355 0.5465 8.8973 0.5282 8.9401 0.5355 0.5224 0.5345 8.9119 0.5408 8.9301 0.5505 8.9364 0.5484 0.5416 8.9511 0.5405 0.5457 8.8904 0.5285 0.5268 8.9341 0.5476 0.5489 8.8947 0.5247 0.5295 8.9441 0.5376 0.5399 8.9401 0.5506 0.5563 8.8970 0.5306 0.5300 8.9124 0.5405 0.5480 0.5349 0.5394 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 -0.9365 0.4645 0.4535 -0.8973 0.4718 -0.9401 0.4645 0.4776 0.4655 -0.9119 0.4592 -0.9301 0.4495 -0.9364 0.4516 0.4584 -0.9511 0.4595 0.4543 -0.8904 0.4715 0.4732 -0.9341 0.4524 0.4511 -0.8947 0.4753 0.4705 -0.9441 0.4624 0.4601 -0.9401 0.4494 0.4437 -0.8970 0.4694 0.4700 -0.9124 0.4595 0.4520 0.4651 0.4606 1.6123 0.8077 0.8119 1.6903 0.7632 1.6491 0.8071 0.7924 0.8131 1.6339 0.7731 1.6087 0.8171 1.6396 0.8203 0.8205 1.6155 0.8193 0.8198 1.6901 0.7634 0.7924 1.6115 0.8182 0.8151 1.6951 0.7965 0.7633 1.6371 0.8151 0.8123 1.6007 0.8197 0.8305 1.6931 0.7640 0.8062 1.6343 0.7733 0.8168 0.8069 0.8098 1.6123 0.8077 0.8119 1.6903 0.7632 1.6491 0.8071 0.7924 0.8131 1.6339 0.7731 1.6087 0.8171 1.6396 0.8203 0.8205 1.6155 0.8193 0.8198 1.6901 0.7634 0.7924 1.6115 0.8182 0.8151 1.6951 0.7965 0.7633 1.6371 0.8151 0.8123 1.6007 0.8197 0.8305 1.6931 0.7640 0.8062 1.6343 0.7733 0.8168 0.8069 0.8098 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1796 0.6998 0.6885 0.6684 0.1377 0.7125 0.7608 0.6360 0.1049 0.1531 0.6422 0.1526 0.6446 0.1518 0.1602 0.1668 0.7747 0.1621 0.7116 0.1438 0.6690 0.6542 0.1429 0.1650 0.6497 0.6611 0.1083 0.1660 0.1532 0.7616 0.6764 0.1036 0.1163 0.6926 0.7106 0.1257 0.6388 0.7620 0.1185 0.6502 0.6562 0.1208 0.7012 0.6871 0.7631 0.6224 0.1400 0.7742 0.6648 0 36 0 39 0 41 1 9 1 25 2 11 3 4 3 7 3 12 3 26 5 6 5 7 5 8 5 30 6 13 8 37 9 10 9 29 11 12 11 33 13 14 13 15 14 16 15 22 16 17 16 18 16 21 17 31 18 28 19 20 19 21 19 24 19 39 22 23 22 24 23 34 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019041710 -1067.936004526646 -1.49433 -0.14517 -1.63949 1.71417 0.40818 2.12236 0.18812 -0.15161 0.03652 2.68210 6.81736 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2079,1.9364,2.5254;-3.7516,.4865,.0864;.4394,-2.4012,-1.7755;-1.7114,-.4285,-2.9428;-1.9248,-.039,-3.7964;.0267,.9769,-1.4747;.6058,.2234,-1.2133;-1.0704,.1847,-2.5115;.6344,1.7253,-1.6776;-3.7376,1.1826,.7771;-4.0174,.7262,1.5771;-.2891,-2.8341,-2.2494;-.775,-2.0897,-2.6413;1.3927,-1.2099,-.619;.8195,-1.3273,.1653;2.275,-.9859,-.2456;-.39,-1.3905,1.5629;-.9982,-1.9785,1.0578;-.7024,-.4739,1.4002;1.9562,-.7841,2.9522;2.0378,-1.2247,3.8028;1.1568,-1.1552,2.5373;3.6757,-.4569,.6924;3.541,.5061,.6022;3.259,-.6607,1.5465;-3.6173,-.8252,-1.0752;-2.9864,-.6311,-1.8068;-4.4388,-1.0848,-1.5036;-1.0252,1.2306,1.0339;-2.0049,1.2877,.9761;-.6977,1.2218,.108;-2.0113,-2.9202,-.0166;-2.6539,-2.2484,-.3085;-1.41,-2.9988,-.7831;2.9879,2.2636,.5493;3.6667,2.8641,.8745;2.319,2.2014,1.2792;1.7841,3.0162,-1.7787;1.2779,3.8097,-1.5806;1.4767,1.0438,2.8077;2.2531,2.8106,-.9412;.3608,1.79,2.0628; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1294.6608403344 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 3.167e-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:1.2079,1.9364,2.5254;-3.7516,.4865,.0864;.4394,-2.4012,-1.7755;-1.7114,-.4285,-2.9428;-1.9248,-.039,-3.7964;.0267,.9769,-1.4747;.6058,.2234,-1.2133;-1.0704,.1847,-2.5115;.6344,1.7253,-1.6776;-3.7376,1.1826,.7771;-4.0174,.7262,1.5771;-.2891,-2.8341,-2.2494;-.775,-2.0897,-2.6413;1.3927,-1.2099,-.619;.8195,-1.3273,.1653;2.275,-.9859,-.2456;-.39,-1.3905,1.5629;-.9982,-1.9785,1.0578;-.7024,-.4739,1.4002;1.9562,-.7841,2.9522;2.0378,-1.2247,3.8028;1.1568,-1.1552,2.5373;3.6757,-.4569,.6924;3.541,.5061,.6022;3.259,-.6607,1.5465;-3.6173,-.8252,-1.0752;-2.9864,-.6311,-1.8068;-4.4388,-1.0848,-1.5036;-1.0252,1.2306,1.0339;-2.0049,1.2877,.9761;-.6977,1.2218,.108;-2.0113,-2.9202,-.0166;-2.6539,-2.2484,-.3085;-1.41,-2.9988,-.7831;2.9879,2.2636,.5493;3.6667,2.8641,.8745;2.319,2.2014,1.2792;1.7841,3.0162,-1.7787;1.2779,3.8097,-1.5806;1.4767,1.0438,2.8077;2.2531,2.8106,-.9412;.3608,1.79,2.0628; 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 3001 GEPOL Volume 1599.6508 GEPOL Surface-area 1211.4870 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05654116 1294.66084033 -2362.71738149 -4054.38745265 1691.67007116 -0.09392794 -2129.32372146 1061.26718031 2.00639741 69.999802403508 69.999802403508 139.999604807016 -70.149892366460 -6.266922740192 -76.416815106652 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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69.8792 70.1595 70.4861 71.3899 72.1985 72.8616 73.3928 73.6114 73.9272 74.2144 74.4301 74.5061 74.5592 74.9000 75.2084 75.4100 75.5044 75.7582 75.8945 76.1870 686.7112 687.9228 689.2997 691.6495 692.5642 692.9197 693.6175 693.9702 694.9012 695.6876 696.0164 696.1813 696.4606 697.4770 -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 -0.936379 0.464445 0.453489 -0.897477 0.471799 -0.940359 0.464667 0.477674 0.465639 -0.911607 0.459176 -0.930356 0.449373 -0.936484 0.451624 0.458426 -0.951150 0.459601 0.454364 -0.890801 0.471321 0.473319 -0.934079 0.452365 0.450983 -0.894603 0.475315 0.470531 -0.944343 0.462427 0.460240 -0.939476 0.449256 0.443658 -0.897225 0.469341 0.470244 -0.912068 0.459514 0.451937 0.465102 0.460572 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 8.9364 0.5356 0.5465 8.8975 0.5282 8.9404 0.5353 0.5223 0.5344 8.9116 0.5408 8.9304 0.5506 8.9365 0.5484 0.5416 8.9511 0.5404 0.5456 8.8908 0.5287 0.5267 8.9341 0.5476 0.5490 8.8946 0.5247 0.5295 8.9443 0.5376 0.5398 8.9395 0.5507 0.5563 8.8972 0.5307 0.5298 8.9121 0.5405 0.5481 0.5349 0.5394 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 -0.9364 0.4644 0.4535 -0.8975 0.4718 -0.9404 0.4647 0.4777 0.4656 -0.9116 0.4592 -0.9304 0.4494 -0.9365 0.4516 0.4584 -0.9511 0.4596 0.4544 -0.8908 0.4713 0.4733 -0.9341 0.4524 0.4510 -0.8946 0.4753 0.4705 -0.9443 0.4624 0.4602 -0.9395 0.4493 0.4437 -0.8972 0.4693 0.4702 -0.9121 0.4595 0.4519 0.4651 0.4606 1.6127 0.8077 0.8119 1.6900 0.7632 1.6491 0.8069 0.7923 0.8130 1.6344 0.7731 1.6084 0.8173 1.6396 0.8204 0.8205 1.6158 0.8192 0.8197 1.6895 0.7636 0.7925 1.6118 0.8183 0.8151 1.6951 0.7966 0.7633 1.6368 0.8152 0.8122 1.6016 0.8198 0.8305 1.6929 0.7640 0.8059 1.6349 0.7733 0.8168 0.8068 0.8099 1.6127 0.8077 0.8119 1.6900 0.7632 1.6491 0.8069 0.7923 0.8130 1.6344 0.7731 1.6084 0.8173 1.6396 0.8204 0.8205 1.6158 0.8192 0.8197 1.6895 0.7636 0.7925 1.6118 0.8183 0.8151 1.6951 0.7966 0.7633 1.6368 0.8152 0.8122 1.6016 0.8198 0.8305 1.6929 0.7640 0.8059 1.6349 0.7733 0.8168 0.8068 0.8099 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.1802 0.6998 0.6882 0.6686 0.1375 0.7122 0.1000 0.7607 0.6359 0.1051 0.1529 0.6419 0.1526 0.6440 0.1526 0.1604 0.1673 0.7748 0.1624 0.7117 0.1435 0.6687 0.6538 0.1433 0.1655 0.6490 0.6607 0.1093 0.1665 0.1536 0.7618 0.6756 0.1033 0.1164 0.6921 0.7109 0.1263 0.6390 0.7621 0.1185 0.6500 0.6553 0.1213 0.7014 0.6875 0.7631 0.6216 0.1400 0.7743 0.6649 0 36 0 39 0 41 1 9 1 25 2 11 2 13 3 4 3 7 3 12 3 26 5 6 5 7 5 8 5 30 6 13 8 37 9 10 9 29 11 12 11 33 13 14 13 15 14 16 15 22 16 17 16 18 16 21 17 31 18 28 19 20 19 21 19 24 19 39 22 23 22 24 23 34 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019065902 -1067.935930558919 -1.50439 -0.15056 -1.65495 1.72119 0.41052 2.13171 0.18773 -0.15204 0.03569 2.69895 6.86019 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2079,1.9361,2.5209;-3.7506,.4918,.088;.4424,-2.396,-1.7781;-1.7133,-.4272,-2.9415;-1.9274,-.0379,-3.795;.0271,.9752,-1.4748;.6072,.2229,-1.2121;-1.0715,.1855,-2.5107;.6335,1.7251,-1.6772;-3.7361,1.1911,.7754;-4.0184,.7384,1.5767;-.2855,-2.8298,-2.2525;-.7728,-2.0854,-2.643;1.3937,-1.2094,-.6191;.8198,-1.329,.1645;2.2757,-.9861,-.2442;-.3887,-1.394,1.5603;-.9991,-1.9808,1.0562;-.7019,-.4769,1.4018;1.95,-.7846,2.9528;2.0288,-1.2247,3.8042;1.1526,-1.1573,2.5345;3.6739,-.456,.6946;3.5397,.5073,.6047;3.2563,-.6596,1.5483;-3.6138,-.8266,-1.0675;-2.9849,-.631,-1.8004;-4.4363,-1.0863,-1.494;-1.0236,1.2264,1.0319;-2.0034,1.2879,.9756;-.6969,1.2179,.1055;-2.0062,-2.9248,-.0174;-2.6497,-2.2538,-.3091;-1.405,-3.0015,-.7842;2.988,2.2625,.5478;3.6662,2.8632,.8737;2.318,2.2008,1.2771;1.7817,3.0153,-1.7792;1.2756,3.8086,-1.5791;1.4754,1.0433,2.8041;2.2517,2.8092,-.9421;.3608,1.789,2.0581; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.0963998534 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 3.165e-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:1.2079,1.9361,2.5209;-3.7506,.4918,.088;.4424,-2.396,-1.7781;-1.7133,-.4272,-2.9415;-1.9274,-.0379,-3.795;.0271,.9752,-1.4748;.6072,.2229,-1.2121;-1.0715,.1855,-2.5107;.6335,1.7251,-1.6772;-3.7361,1.1911,.7754;-4.0184,.7384,1.5767;-.2855,-2.8298,-2.2525;-.7728,-2.0854,-2.643;1.3937,-1.2094,-.6191;.8198,-1.329,.1645;2.2757,-.9861,-.2442;-.3887,-1.394,1.5603;-.9991,-1.9808,1.0562;-.7019,-.4769,1.4018;1.95,-.7846,2.9528;2.0288,-1.2247,3.8042;1.1526,-1.1573,2.5345;3.6739,-.456,.6946;3.5397,.5073,.6047;3.2563,-.6596,1.5483;-3.6138,-.8266,-1.0675;-2.9849,-.631,-1.8004;-4.4363,-1.0863,-1.494;-1.0236,1.2264,1.0319;-2.0034,1.2879,.9756;-.6969,1.2179,.1055;-2.0062,-2.9248,-.0174;-2.6497,-2.2538,-.3091;-1.405,-3.0015,-.7842;2.988,2.2625,.5478;3.6662,2.8632,.8737;2.318,2.2008,1.2771;1.7817,3.0153,-1.7792;1.2756,3.8086,-1.5791;1.4754,1.0433,2.8041;2.2517,2.8092,-.9421;.3608,1.789,2.0581; 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 2999 GEPOL Volume 1599.4650 GEPOL Surface-area 1211.0363 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05669053 1295.09639985 -2363.15309038 -4055.26357240 1692.11048201 -0.09386336 -2129.32148529 1061.26479476 2.00639981 69.999798964422 69.999798964422 139.999597928845 -70.149617095695 -6.267107518341 -76.416724614036 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 8.9365 0.5356 0.5465 8.8976 0.5282 8.9406 0.5352 0.5223 0.5342 8.9115 0.5408 8.9306 0.5507 8.9367 0.5482 0.5415 8.9514 0.5402 0.5455 8.8911 0.5288 0.5266 8.9341 0.5475 0.5491 8.8944 0.5247 0.5295 8.9445 0.5376 0.5396 8.9392 0.5507 0.5563 8.8974 0.5307 0.5296 8.9119 0.5405 0.5481 0.5349 0.5394 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 -0.9365 0.4644 0.4535 -0.8976 0.4718 -0.9406 0.4648 0.4777 0.4658 -0.9115 0.4592 -0.9306 0.4493 -0.9367 0.4518 0.4585 -0.9514 0.4598 0.4545 -0.8911 0.4712 0.4734 -0.9341 0.4525 0.4509 -0.8944 0.4753 0.4705 -0.9445 0.4624 0.4604 -0.9392 0.4493 0.4437 -0.8974 0.4693 0.4704 -0.9119 0.4595 0.4519 0.4651 0.4606 1.6127 0.8077 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0.1607 0.1676 0.7748 0.1626 0.7116 0.1434 0.6682 0.6535 0.1435 0.1657 0.6483 0.6604 0.1099 0.1671 0.1537 0.7619 0.6749 0.1031 0.1167 0.6916 0.7111 0.1268 0.6393 0.7621 0.1186 0.6499 0.6546 0.1218 0.7012 0.6876 0.7631 0.6209 0.1400 0.7742 0.6649 0 36 0 39 0 41 1 9 1 25 2 11 2 13 3 4 3 7 3 12 3 26 5 6 5 7 5 8 5 30 6 13 8 37 9 10 9 29 11 12 11 33 13 14 13 15 14 16 15 22 16 17 16 18 16 21 17 31 18 28 19 20 19 21 19 24 19 39 22 23 22 24 23 34 25 26 25 27 25 32 28 29 28 30 28 41 31 32 31 33 34 35 34 36 34 40 37 38 37 40 -0.019079372 -1067.935943916836 -1.51854 -0.15536 -1.67390 1.72826 0.41186 2.14013 0.20023 -0.15207 0.04817 2.71743 6.90715 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2079,1.9361,2.5209;-3.7506,.4918,.088;.4424,-2.396,-1.7781;-1.7133,-.4272,-2.9415;-1.9274,-.0379,-3.795;.0271,.9752,-1.4748;.6072,.2229,-1.2121;-1.0715,.1855,-2.5107;.6335,1.7251,-1.6772;-3.7361,1.1911,.7754;-4.0184,.7384,1.5767;-.2855,-2.8298,-2.2525;-.7728,-2.0854,-2.643;1.3937,-1.2094,-.6191;.8198,-1.329,.1645;2.2757,-.9861,-.2442;-.3887,-1.394,1.5603;-.9991,-1.9808,1.0562;-.7019,-.4769,1.4018;1.95,-.7846,2.9528;2.0288,-1.2247,3.8042;1.1526,-1.1573,2.5345;3.6739,-.456,.6946;3.5397,.5073,.6047;3.2563,-.6596,1.5483;-3.6138,-.8266,-1.0675;-2.9849,-.631,-1.8004;-4.4363,-1.0863,-1.494;-1.0236,1.2264,1.0319;-2.0034,1.2879,.9756;-.6969,1.2179,.1055;-2.0062,-2.9248,-.0174;-2.6497,-2.2538,-.3091;-1.405,-3.0015,-.7842;2.988,2.2625,.5478;3.6662,2.8632,.8737;2.318,2.2008,1.2771;1.7817,3.0153,-1.7792;1.2756,3.8086,-1.5791;1.4754,1.0433,2.8041;2.2517,2.8092,-.9421;.3608,1.789,2.0581; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1295.0963998534 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 3.165e-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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.2079,1.9361,2.5209;-3.7506,.4918,.088;.4424,-2.396,-1.7781;-1.7133,-.4272,-2.9415;-1.9274,-.0379,-3.795;.0271,.9752,-1.4748;.6072,.2229,-1.2121;-1.0715,.1855,-2.5107;.6335,1.7251,-1.6772;-3.7361,1.1911,.7754;-4.0184,.7384,1.5767;-.2855,-2.8298,-2.2525;-.7728,-2.0854,-2.643;1.3937,-1.2094,-.6191;.8198,-1.329,.1645;2.2757,-.9861,-.2442;-.3887,-1.394,1.5603;-.9991,-1.9808,1.0562;-.7019,-.4769,1.4018;1.95,-.7846,2.9528;2.0288,-1.2247,3.8042;1.1526,-1.1573,2.5345;3.6739,-.456,.6946;3.5397,.5073,.6047;3.2563,-.6596,1.5483;-3.6138,-.8266,-1.0675;-2.9849,-.631,-1.8004;-4.4363,-1.0863,-1.494;-1.0236,1.2264,1.0319;-2.0034,1.2879,.9756;-.6969,1.2179,.1055;-2.0062,-2.9248,-.0174;-2.6497,-2.2538,-.3091;-1.405,-3.0015,-.7842;2.988,2.2625,.5478;3.6662,2.8632,.8737;2.318,2.2008,1.2771;1.7817,3.0153,-1.7792;1.2756,3.8086,-1.5791;1.4754,1.0433,2.8041;2.2517,2.8092,-.9421;.3608,1.789,2.0581; 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 2999 GEPOL Volume 1599.4650 GEPOL Surface-area 1211.0363 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! 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