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:-.4544,-2.0532,.1733;-2.8548,.3192,.5023;.5268,-.7827,.6395;2.0413,-1.2475,-2.6057;1.9604,-.3165,-2.3439;-1.9376,-.0039,3.6944;-1.4838,.6936,3.1773;1.1077,-1.5476,-2.6551;-2.7403,.4197,4.0144;-2.7138,1.2185,.1638;-2.2457,1.0957,-.6872;1.0665,.0144,.8787;1.8878,-.3197,1.2525;1.2384,-4.1108,.5961;1.9633,-3.5512,.2303;1.039,-4.7335,-.1097;-2.7226,-1.3741,1.4864;-2.4724,-.9544,2.3424;-3.4815,-1.9341,1.676;3.1012,-2.433,-.4174;3.8584,-2.9235,-.7505;2.704,-2.008,-1.2149;-.7384,1.7942,1.9389;-.0346,1.1834,1.6355;-1.4597,1.6694,1.2752;-.6439,-1.8945,-2.5591;-.6413,-2.0563,-1.5932;-.9594,-.9757,-2.6188;.3495,4.228,1.3202;-.4007,4.7913,1.1071;-.051,3.363,1.5595;1.2208,1.2898,-1.5248;1.2284,.8746,-.6361;1.4139,2.2461,-1.3735;1.6615,3.8961,-1.0265;1.1894,4.0211,-.1702;2.5944,3.9586,-.7998;-1.3207,.8391,-2.2007;-1.5695,1.4268,-2.9208;-1.2806,-1.9831,.6966;-.383,1.0709,-1.9777;.0291,-2.8691,.4365; 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 1271.3764704075 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 3.102e-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:-.4544,-2.0532,.1733;-2.8548,.3192,.5023;.5268,-.7827,.6395;2.0413,-1.2475,-2.6057;1.9604,-.3165,-2.3439;-1.9376,-.0039,3.6944;-1.4838,.6936,3.1773;1.1077,-1.5476,-2.6551;-2.7403,.4197,4.0144;-2.7138,1.2185,.1638;-2.2457,1.0957,-.6872;1.0665,.0144,.8787;1.8878,-.3197,1.2525;1.2384,-4.1108,.5961;1.9633,-3.5512,.2303;1.039,-4.7335,-.1097;-2.7226,-1.3741,1.4864;-2.4724,-.9544,2.3424;-3.4815,-1.9341,1.676;3.1012,-2.433,-.4174;3.8584,-2.9235,-.7505;2.704,-2.008,-1.2149;-.7384,1.7942,1.9389;-.0346,1.1834,1.6355;-1.4597,1.6694,1.2752;-.6439,-1.8945,-2.5591;-.6413,-2.0563,-1.5932;-.9594,-.9757,-2.6188;.3495,4.228,1.3202;-.4007,4.7913,1.1071;-.051,3.363,1.5595;1.2208,1.2898,-1.5248;1.2284,.8746,-.6361;1.4139,2.2461,-1.3735;1.6615,3.8961,-1.0265;1.1894,4.0211,-.1702;2.5944,3.9586,-.7998;-1.3207,.8391,-2.2007;-1.5695,1.4268,-2.9208;-1.2806,-1.9831,.6966;-.383,1.0709,-1.9777;.0291,-2.8691,.4365; 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 3008 GEPOL Volume 1609.0030 GEPOL Surface-area 1254.1717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04635691 1271.37647041 -2339.42282732 -4008.63838951 1669.21556219 -0.09496754 -2129.35380837 1061.30745146 2.00634963 70.000034920827 70.000034920827 140.000069841653 -70.156641928832 -6.264779103063 -76.421421031895 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 -530.3655 -530.3076 -530.2250 -530.1806 -530.1056 -530.0986 -530.0627 -530.0333 -530.0147 -530.0085 -529.8889 -529.8766 -529.8555 -529.7343 -30.6355 -30.3975 -30.3533 -30.2659 -30.2057 -30.1139 -30.0299 -29.9214 -29.8907 -29.7349 -29.5822 -29.4882 -29.4571 -29.3348 -16.3869 -16.2912 -16.1661 -16.0953 -15.9427 -15.8936 -15.8930 -15.8384 -15.8161 -15.7833 -15.7306 -15.6705 -15.5530 -15.4465 -13.4343 -13.2796 -13.1312 -12.9171 -12.7938 -12.4951 -12.3741 -12.2238 -12.0657 -12.0092 -11.8284 -11.7512 -11.6873 -11.2011 -10.2725 -10.2323 -10.0961 -10.0838 -10.0107 -9.9855 -9.9615 -9.9165 -9.9013 -9.8840 -9.8521 -9.8051 -9.7836 -9.6734 2.5823 3.6877 3.8666 4.1485 4.6500 4.9669 5.0192 5.2165 5.4521 5.9960 6.1783 6.9154 7.1156 7.4888 8.1847 8.3789 8.6208 8.7747 9.0161 9.1211 9.3709 9.4779 9.6430 9.7176 9.8839 9.9647 10.0883 10.3545 21.8230 21.9839 22.2051 22.7649 22.9678 23.2831 23.4786 23.5491 23.6884 23.9688 24.0384 24.2094 24.4206 24.8639 25.0428 25.2306 25.3497 25.6960 25.9461 26.1725 26.4285 26.6308 26.6440 26.7317 27.0111 27.0473 27.4046 27.7613 27.7892 27.8119 28.1913 28.3154 28.8193 28.8566 28.9411 29.2657 29.9016 30.0949 30.2913 30.5929 31.0998 31.3437 31.4999 31.6654 31.8090 31.8899 32.1155 32.2730 32.5894 32.6435 32.8069 33.0276 33.2390 33.5048 33.5551 33.9080 34.1285 34.2709 34.4534 35.2757 36.0264 36.2080 36.7349 37.2954 38.2229 38.8591 39.0525 39.5408 39.9501 40.3097 46.4194 47.2758 47.8065 48.0479 48.1485 48.1892 48.2238 48.2513 48.2790 48.3202 48.3506 48.4146 48.4317 48.4611 48.5068 48.5237 48.5666 48.5936 48.6379 48.6793 48.7074 48.7442 48.7736 48.7934 48.8301 48.8342 48.8938 48.9328 48.9977 49.0628 49.1024 49.2174 49.2957 49.3647 49.4419 49.5135 49.9567 50.1270 50.5884 51.3691 51.5182 52.0541 52.3606 52.6520 52.8912 53.4311 53.5238 53.7818 54.1913 54.3830 54.6123 54.8201 54.9440 55.0726 55.3873 55.6860 67.8940 68.2940 68.6036 68.9025 69.0349 69.0504 69.3417 69.6506 69.8664 70.0908 70.3451 71.6536 72.0749 72.4870 73.4010 73.9599 74.4359 74.6606 74.6700 74.7603 74.9918 75.1613 75.4231 75.4924 75.6254 75.8300 75.9838 76.9450 687.2762 688.5283 688.9485 690.1862 691.0026 692.7772 694.1965 694.7504 695.0818 695.3547 696.1559 696.6390 696.8802 697.1253 -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 -0.933974 0.447614 0.477184 -0.939104 0.450389 -0.906918 0.459835 0.446986 0.461696 -0.938537 0.456203 -0.900556 0.469295 -0.916683 0.461020 0.457022 -0.896849 0.466880 0.469431 -0.920400 0.458374 0.459676 -0.933311 0.467295 0.458083 -0.944623 0.453320 0.446209 -0.915428 0.459231 0.464566 -0.949314 0.464338 0.464308 -0.916166 0.460847 0.458743 -0.901463 0.465776 0.472487 0.469889 0.466629 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 8.9340 0.5524 0.5228 8.9391 0.5496 8.9069 0.5402 0.5530 0.5383 8.9385 0.5438 8.9006 0.5307 8.9167 0.5390 0.5430 8.8968 0.5331 0.5306 8.9204 0.5416 0.5403 8.9333 0.5327 0.5419 8.9446 0.5467 0.5538 8.9154 0.5408 0.5354 8.9493 0.5357 0.5357 8.9162 0.5392 0.5413 8.9015 0.5342 0.5275 0.5301 0.5334 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 -0.9340 0.4476 0.4772 -0.9391 0.4504 -0.9069 0.4598 0.4470 0.4617 -0.9385 0.4562 -0.9006 0.4693 -0.9167 0.4610 0.4570 -0.8968 0.4669 0.4694 -0.9204 0.4584 0.4597 -0.9333 0.4673 0.4581 -0.9446 0.4533 0.4462 -0.9154 0.4592 0.4646 -0.9493 0.4643 0.4643 -0.9162 0.4608 0.4587 -0.9015 0.4658 0.4725 0.4699 0.4666 1.6597 0.8181 0.7970 1.6027 0.8148 1.6382 0.8122 0.8301 0.7714 1.6030 0.8175 1.6904 0.7685 1.6245 0.8135 0.7757 1.6840 0.8065 0.7650 1.6207 0.7740 0.8184 1.6592 0.8022 0.8180 1.5965 0.8182 0.8220 1.6277 0.7731 0.8093 1.6306 0.8049 0.8143 1.6278 0.8150 0.7734 1.6820 0.7678 0.7997 0.8049 0.8075 1.6597 0.8181 0.7970 1.6027 0.8148 1.6382 0.8122 0.8301 0.7714 1.6030 0.8175 1.6904 0.7685 1.6245 0.8135 0.7757 1.6840 0.8065 0.7650 1.6207 0.7740 0.8184 1.6592 0.8022 0.8180 1.5965 0.8182 0.8220 1.6277 0.7731 0.8093 1.6306 0.8049 0.8143 1.6278 0.8150 0.7734 1.6820 0.7678 0.7997 0.8049 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1739 0.1356 0.6527 0.6402 0.7121 0.1049 0.6175 0.7146 0.6709 0.1687 0.6721 0.7726 0.1634 0.1395 0.1608 0.6787 0.1700 0.1386 0.7578 0.1313 0.1408 0.6546 0.7763 0.1644 0.1589 0.6403 0.7632 0.1421 0.7745 0.6468 0.6674 0.6455 0.1471 0.6829 0.7078 0.1152 0.7742 0.6609 0.1617 0.6577 0.6416 0.1758 0.1696 0.6525 0.7746 0.7663 0.6234 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018207620 -1067.933094613223 -0.70853 -0.16132 -0.86985 -0.12338 0.06931 -0.05406 0.71456 0.48283 1.19738 1.48098 3.76434 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:-.4532,-2.0521,.1745;-2.8563,.3186,.5012;.5261,-.7817,.6423;2.0403,-1.248,-2.6069;1.9596,-.3169,-2.3452;-1.938,-.0036,3.6947;-1.4831,.6933,3.1777;1.1068,-1.5502,-2.6486;-2.7412,.4204,4.0128;-2.7144,1.218,.1633;-2.2447,1.0955,-.6869;1.0672,.0154,.8786;1.8863,-.3189,1.2577;1.2398,-4.1103,.5958;1.9646,-3.551,.2292;1.0367,-4.7309,-.111;-2.7222,-1.374,1.4865;-2.4748,-.9528,2.3426;-3.4792,-1.9368,1.6754;3.1037,-2.4329,-.4187;3.8554,-2.9284,-.7569;2.7033,-2.0062,-1.2137;-.7394,1.7942,1.9386;-.0335,1.1851,1.6364;-1.4591,1.6678,1.2735;-.6465,-1.8947,-2.5588;-.6378,-2.0549,-1.5927;-.9591,-.9749,-2.6181;.3494,4.2276,1.319;-.4019,4.7897,1.1069;-.0494,3.3624,1.5606;1.2218,1.289,-1.525;1.2317,.8737,-.6364;1.4138,2.2455,-1.3741;1.6626,3.8946,-1.0271;1.1857,4.0241,-.174;2.5942,3.9607,-.7963;-1.3203,.8395,-2.2003;-1.5674,1.4271,-2.9212;-1.2804,-1.9829,.6964;-.3829,1.071,-1.9758;.0284,-2.8699,.4352; 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 1271.3597310249 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 3.101e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:-.4532,-2.0521,.1745;-2.8563,.3186,.5012;.5261,-.7817,.6423;2.0403,-1.248,-2.6069;1.9596,-.3169,-2.3452;-1.938,-.0036,3.6947;-1.4831,.6933,3.1777;1.1068,-1.5502,-2.6486;-2.7412,.4204,4.0128;-2.7144,1.218,.1633;-2.2447,1.0955,-.6869;1.0672,.0154,.8786;1.8863,-.3189,1.2577;1.2398,-4.1103,.5958;1.9646,-3.551,.2292;1.0367,-4.7309,-.111;-2.7222,-1.374,1.4865;-2.4748,-.9528,2.3426;-3.4792,-1.9368,1.6754;3.1037,-2.4329,-.4187;3.8554,-2.9284,-.7569;2.7033,-2.0062,-1.2137;-.7394,1.7942,1.9386;-.0335,1.1851,1.6364;-1.4591,1.6678,1.2735;-.6465,-1.8947,-2.5588;-.6378,-2.0549,-1.5927;-.9591,-.9749,-2.6181;.3494,4.2276,1.319;-.4019,4.7897,1.1069;-.0494,3.3624,1.5606;1.2218,1.289,-1.525;1.2317,.8737,-.6364;1.4138,2.2455,-1.3741;1.6626,3.8946,-1.0271;1.1857,4.0241,-.174;2.5942,3.9607,-.7963;-1.3203,.8395,-2.2003;-1.5674,1.4271,-2.9212;-1.2804,-1.9829,.6964;-.3829,1.071,-1.9758;.0284,-2.8699,.4352; 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 3010 GEPOL Volume 1608.9171 GEPOL Surface-area 1254.0195 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1068.04629322 1271.35973102 -2339.40602425 -4008.59206954 1669.18604529 -0.09513228 -2129.35099595 1061.30470272 2.00635217 70.000037382609 70.000037382609 140.000074765218 -70.156417348262 -6.264751222145 -76.421168570407 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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69.8536 70.0883 70.3407 71.6468 72.0598 72.4902 73.3929 73.9517 74.4355 74.6507 74.6728 74.7648 75.0026 75.1578 75.4266 75.5010 75.6223 75.8187 75.9843 76.9641 687.2760 688.5311 688.9432 690.1852 691.0023 692.7737 694.1983 694.7454 695.0838 695.3551 696.1614 696.6406 696.8810 697.1276 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 -0.933951 0.447635 0.477183 -0.939019 0.450411 -0.906895 0.459840 0.446812 0.461699 -0.938508 0.456257 -0.900412 0.469295 -0.916632 0.460905 0.457043 -0.896847 0.466850 0.469415 -0.920306 0.458374 0.459525 -0.933337 0.467261 0.458031 -0.944662 0.453315 0.446149 -0.915405 0.459258 0.464520 -0.949396 0.464326 0.464399 -0.916206 0.460884 0.458794 -0.901492 0.465819 0.472537 0.469906 0.466625 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 8.9340 0.5524 0.5228 8.9390 0.5496 8.9069 0.5402 0.5532 0.5383 8.9385 0.5437 8.9004 0.5307 8.9166 0.5391 0.5430 8.8968 0.5332 0.5306 8.9203 0.5416 0.5405 8.9333 0.5327 0.5420 8.9447 0.5467 0.5539 8.9154 0.5407 0.5355 8.9494 0.5357 0.5356 8.9162 0.5391 0.5412 8.9015 0.5342 0.5275 0.5301 0.5334 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 -0.9340 0.4476 0.4772 -0.9390 0.4504 -0.9069 0.4598 0.4468 0.4617 -0.9385 0.4563 -0.9004 0.4693 -0.9166 0.4609 0.4570 -0.8968 0.4668 0.4694 -0.9203 0.4584 0.4595 -0.9333 0.4673 0.4580 -0.9447 0.4533 0.4461 -0.9154 0.4593 0.4645 -0.9494 0.4643 0.4644 -0.9162 0.4609 0.4588 -0.9015 0.4658 0.4725 0.4699 0.4666 1.6597 0.8180 0.7970 1.6028 0.8148 1.6383 0.8122 0.8303 0.7714 1.6031 0.8174 1.6906 0.7684 1.6246 0.8136 0.7757 1.6840 0.8065 0.7650 1.6207 0.7740 0.8186 1.6592 0.8022 0.8181 1.5965 0.8182 0.8222 1.6278 0.7730 0.8093 1.6306 0.8049 0.8142 1.6277 0.8150 0.7734 1.6820 0.7678 0.7997 0.8049 0.8075 1.6597 0.8180 0.7970 1.6028 0.8148 1.6383 0.8122 0.8303 0.7714 1.6031 0.8174 1.6906 0.7684 1.6246 0.8136 0.7757 1.6840 0.8065 0.7650 1.6207 0.7740 0.8186 1.6592 0.8022 0.8181 1.5965 0.8182 0.8222 1.6278 0.7730 0.8093 1.6306 0.8049 0.8142 1.6277 0.8150 0.7734 1.6820 0.7678 0.7997 0.8049 0.8075 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1739 0.1356 0.6526 0.6403 0.7122 0.1048 0.6175 0.7145 0.6709 0.1686 0.6722 0.7726 0.1634 0.1395 0.1609 0.6786 0.1701 0.1386 0.7579 0.1314 0.1409 0.6547 0.7763 0.1643 0.1589 0.6403 0.7632 0.1422 0.7745 0.6470 0.6674 0.6454 0.1471 0.6828 0.7079 0.1153 0.7742 0.6610 0.1617 0.6577 0.6415 0.1759 0.1696 0.6525 0.7746 0.7663 0.6233 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018209286 -1067.933036299777 -0.71573 -0.16160 -0.87733 -0.12201 0.07067 -0.05134 0.72324 0.48365 1.20689 1.49296 3.79480 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:-.4531,-2.0519,.1751;-2.8562,.3185,.5009;.5272,-.7818,.6412;2.0402,-1.2476,-2.6059;1.9598,-.3165,-2.3444;-1.9385,-.0033,3.6946;-1.484,.6938,3.1775;1.1065,-1.5481,-2.6525;-2.7418,.4204,4.0128;-2.714,1.2178,.1631;-2.2445,1.0953,-.6872;1.0672,.0156,.8792;1.886,-.3183,1.2594;1.2394,-4.1108,.595;1.9643,-3.5511,.2291;1.0366,-4.7308,-.1122;-2.7223,-1.3738,1.4864;-2.4733,-.954,2.3427;-3.4789,-1.937,1.6757;3.1035,-2.4338,-.4194;3.8556,-2.9292,-.7568;2.7035,-2.0081,-1.215;-.7393,1.7942,1.9388;-.0341,1.1844,1.6364;-1.4599,1.6677,1.2746;-.6456,-1.8946,-2.5575;-.6405,-2.0548,-1.5914;-.9603,-.9755,-2.6178;.3488,4.2276,1.3192;-.4017,4.7905,1.1058;-.0512,3.3627,1.5594;1.2227,1.2892,-1.5245;1.2317,.8745,-.6357;1.4147,2.2459,-1.3739;1.6613,3.8958,-1.0271;1.1875,4.0203,-.1716;2.5937,3.9618,-.7991;-1.3193,.8396,-2.2001;-1.5667,1.4271,-2.9209;-1.28,-1.9824,.6974;-.3815,1.0704,-1.9767;.0294,-2.8688,.4369; 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 1271.4026027476 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 3.100e-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:-.4531,-2.0519,.1751;-2.8562,.3185,.5009;.5272,-.7818,.6412;2.0402,-1.2476,-2.6059;1.9598,-.3165,-2.3444;-1.9385,-.0033,3.6946;-1.484,.6938,3.1775;1.1065,-1.5481,-2.6525;-2.7418,.4204,4.0128;-2.714,1.2178,.1631;-2.2445,1.0953,-.6872;1.0672,.0156,.8792;1.886,-.3183,1.2594;1.2394,-4.1108,.595;1.9643,-3.5511,.2291;1.0366,-4.7308,-.1122;-2.7223,-1.3738,1.4864;-2.4733,-.954,2.3427;-3.4789,-1.937,1.6757;3.1035,-2.4338,-.4194;3.8556,-2.9292,-.7568;2.7035,-2.0081,-1.215;-.7393,1.7942,1.9388;-.0341,1.1844,1.6364;-1.4599,1.6677,1.2746;-.6456,-1.8946,-2.5575;-.6405,-2.0548,-1.5914;-.9603,-.9755,-2.6178;.3488,4.2276,1.3192;-.4017,4.7905,1.1058;-.0512,3.3627,1.5594;1.2227,1.2892,-1.5245;1.2317,.8745,-.6357;1.4147,2.2459,-1.3739;1.6613,3.8958,-1.0271;1.1875,4.0203,-.1716;2.5937,3.9618,-.7991;-1.3193,.8396,-2.2001;-1.5667,1.4271,-2.9209;-1.28,-1.9824,.6974;-.3815,1.0704,-1.9767;.0294,-2.8688,.4369; 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 3010 GEPOL Volume 1608.9122 GEPOL Surface-area 1254.0568 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04640522 1271.40260275 -2339.44900797 -4008.68547428 1669.23646631 -0.09504823 -2129.35403885 1061.30763362 2.00634950 70.000033964921 70.000033964921 140.000067929842 -70.156502042591 -6.264789089767 -76.421291132358 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 8.9339 0.5523 0.5228 8.9391 0.5495 8.9069 0.5402 0.5531 0.5383 8.9385 0.5437 8.9005 0.5307 8.9167 0.5391 0.5430 8.8968 0.5332 0.5306 8.9204 0.5416 0.5404 8.9333 0.5327 0.5420 8.9447 0.5467 0.5538 8.9154 0.5408 0.5354 8.9493 0.5356 0.5356 8.9162 0.5391 0.5413 8.9014 0.5342 0.5275 0.5301 0.5334 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 -0.9339 0.4477 0.4772 -0.9391 0.4505 -0.9069 0.4598 0.4469 0.4617 -0.9385 0.4563 -0.9005 0.4693 -0.9167 0.4609 0.4570 -0.8968 0.4668 0.4694 -0.9204 0.4584 0.4596 -0.9333 0.4673 0.4580 -0.9447 0.4533 0.4462 -0.9154 0.4592 0.4646 -0.9493 0.4644 0.4644 -0.9162 0.4609 0.4587 -0.9014 0.4658 0.4725 0.4699 0.4666 1.6598 0.8180 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0.1314 0.1408 0.6547 0.7763 0.1643 0.1590 0.6403 0.7632 0.1422 0.7745 0.6469 0.6673 0.6454 0.1472 0.6828 0.7078 0.1153 0.7742 0.6609 0.1618 0.6577 0.6415 0.1759 0.1696 0.6525 0.7746 0.7663 0.6233 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018209272 -1067.933135772897 -0.71586 -0.16215 -0.87801 -0.12608 0.07010 -0.05598 0.71634 0.48312 1.19946 1.48753 3.78100 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:-.4523,-2.0509,.1762;-2.8553,.3179,.5005;.5276,-.7811,.643;2.0393,-1.2474,-2.6065;1.9588,-.3162,-2.3451;-1.9395,-.003,3.6943;-1.4848,.694,3.1772;1.1058,-1.5482,-2.6522;-2.7426,.4211,4.0126;-2.7138,1.2173,.1627;-2.2446,1.0951,-.6878;1.0679,.0162,.8803;1.8863,-.3177,1.2612;1.2393,-4.1107,.5938;1.964,-3.5514,.2273;1.0361,-4.7313,-.1128;-2.7221,-1.3747,1.4863;-2.4739,-.9538,2.3424;-3.4787,-1.9379,1.6755;3.1038,-2.435,-.4211;3.855,-2.9312,-.7593;2.7043,-2.0081,-1.2162;-.7395,1.7942,1.9389;-.0345,1.1841,1.6365;-1.4602,1.668,1.2747;-.6468,-1.8948,-2.556;-.6412,-2.0548,-1.5898;-.96,-.9753,-2.6163;.3478,4.2276,1.3175;-.4033,4.7901,1.1062;-.0513,3.3625,1.5587;1.2238,1.2889,-1.5239;1.2328,.874,-.6352;1.4165,2.2454,-1.3731;1.6619,3.8953,-1.0277;1.1854,4.0233,-.1742;2.5935,3.9613,-.7968;-1.3182,.8398,-2.1999;-1.5652,1.4274,-2.9208;-1.2793,-1.9818,.6984;-.3806,1.0708,-1.9758;.0304,-2.8677,.4378; 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 1271.4374367350 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 0.012 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 0.025 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:-.4523,-2.0509,.1762;-2.8553,.3179,.5005;.5276,-.7811,.643;2.0393,-1.2474,-2.6065;1.9588,-.3162,-2.3451;-1.9395,-.003,3.6943;-1.4848,.694,3.1772;1.1058,-1.5482,-2.6522;-2.7426,.4211,4.0126;-2.7138,1.2173,.1627;-2.2446,1.0951,-.6878;1.0679,.0162,.8803;1.8863,-.3177,1.2612;1.2393,-4.1107,.5938;1.964,-3.5514,.2273;1.0361,-4.7313,-.1128;-2.7221,-1.3747,1.4863;-2.4739,-.9538,2.3424;-3.4787,-1.9379,1.6755;3.1038,-2.435,-.4211;3.855,-2.9312,-.7593;2.7043,-2.0081,-1.2162;-.7395,1.7942,1.9389;-.0345,1.1841,1.6365;-1.4602,1.668,1.2747;-.6468,-1.8948,-2.556;-.6412,-2.0548,-1.5898;-.96,-.9753,-2.6163;.3478,4.2276,1.3175;-.4033,4.7901,1.1062;-.0513,3.3625,1.5587;1.2238,1.2889,-1.5239;1.2328,.874,-.6352;1.4165,2.2454,-1.3731;1.6619,3.8953,-1.0277;1.1854,4.0233,-.1742;2.5935,3.9613,-.7968;-1.3182,.8398,-2.1999;-1.5652,1.4274,-2.9208;-1.2793,-1.9818,.6984;-.3806,1.0708,-1.9758;.0304,-2.8677,.4378; 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 3010 GEPOL Volume 1608.7015 GEPOL Surface-area 1253.8410 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04636472 1271.43743674 -2339.48380146 -4008.75702837 1669.27322691 -0.09503660 -2129.35435855 1061.30799383 2.00634912 70.000034036301 70.000034036301 140.000068072602 -70.156734788275 -6.264821822748 -76.421556611023 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 8.9340 0.5523 0.5227 8.9391 0.5495 8.9069 0.5402 0.5532 0.5383 8.9385 0.5437 8.9005 0.5307 8.9167 0.5391 0.5430 8.8968 0.5331 0.5306 8.9204 0.5417 0.5404 8.9334 0.5327 0.5420 8.9447 0.5467 0.5538 8.9154 0.5407 0.5355 8.9493 0.5356 0.5356 8.9162 0.5391 0.5412 8.9015 0.5342 0.5275 0.5301 0.5334 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 -0.9340 0.4477 0.4773 -0.9391 0.4505 -0.9069 0.4598 0.4468 0.4617 -0.9385 0.4563 -0.9005 0.4693 -0.9167 0.4609 0.4570 -0.8968 0.4669 0.4694 -0.9204 0.4583 0.4596 -0.9334 0.4673 0.4580 -0.9447 0.4533 0.4462 -0.9154 0.4593 0.4645 -0.9493 0.4644 0.4644 -0.9162 0.4609 0.4588 -0.9015 0.4658 0.4725 0.4699 0.4666 1.6597 0.8180 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0.1315 0.1408 0.6546 0.7763 0.1643 0.1590 0.6403 0.7632 0.1423 0.7745 0.6469 0.6672 0.6454 0.1471 0.6829 0.7078 0.1153 0.7742 0.6609 0.1618 0.6578 0.6415 0.1759 0.1697 0.6525 0.7746 0.7663 0.6233 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018209678 -1067.933090091443 -0.71795 -0.16185 -0.87980 -0.12247 0.07106 -0.05141 0.72089 0.48372 1.20462 1.49258 3.79384 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:-.4505,-2.0487,.1789;-2.8557,.3172,.4993;.5289,-.7796,.646;2.0376,-1.2472,-2.6081;1.9573,-.3162,-2.3459;-1.9415,-.0023,3.6942;-1.4861,.6943,3.1771;1.1042,-1.5491,-2.6495;-2.745,.4221,4.0111;-2.7137,1.2166,.1618;-2.2433,1.0946,-.6881;1.0696,.0178,.8826;1.8864,-.316,1.2666;1.2395,-4.1109,.5918;1.9644,-3.5518,.2251;1.0343,-4.7299,-.1155;-2.7219,-1.3753,1.4863;-2.4749,-.9537,2.3423;-3.4772,-1.9405,1.6751;3.105,-2.4369,-.4245;3.8529,-2.936,-.7658;2.7042,-2.0086,-1.2183;-.7406,1.7938,1.939;-.0343,1.1849,1.6372;-1.4601,1.6672,1.2736;-.6492,-1.8951,-2.5534;-.6399,-2.0542,-1.5871;-.9615,-.9751,-2.6132;.3456,4.2277,1.3166;-.4056,4.7894,1.103;-.0535,3.3627,1.5581;1.2267,1.2883,-1.5228;1.236,.8743,-.6336;1.4177,2.2453,-1.373;1.6608,3.8955,-1.0277;1.1857,4.0213,-.1731;2.5927,3.9635,-.7983;-1.3156,.8405,-2.1993;-1.5617,1.4279,-2.9206;-1.2781,-1.9802,.7002;-.3779,1.0706,-1.9749;.0309,-2.867,.4383; 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 1271.4603502409 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 3.098e-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 0.025 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:-.4505,-2.0487,.1789;-2.8557,.3172,.4993;.5289,-.7796,.646;2.0376,-1.2472,-2.6081;1.9573,-.3162,-2.3459;-1.9415,-.0023,3.6942;-1.4861,.6943,3.1771;1.1042,-1.5491,-2.6495;-2.745,.4221,4.0111;-2.7137,1.2166,.1618;-2.2433,1.0946,-.6881;1.0696,.0178,.8826;1.8864,-.316,1.2666;1.2395,-4.1109,.5918;1.9644,-3.5518,.2251;1.0343,-4.7299,-.1155;-2.7219,-1.3753,1.4863;-2.4749,-.9537,2.3423;-3.4772,-1.9405,1.6751;3.105,-2.4369,-.4245;3.8529,-2.936,-.7658;2.7042,-2.0086,-1.2183;-.7406,1.7938,1.939;-.0343,1.1849,1.6372;-1.4601,1.6672,1.2736;-.6492,-1.8951,-2.5534;-.6399,-2.0542,-1.5871;-.9615,-.9751,-2.6132;.3456,4.2277,1.3166;-.4056,4.7894,1.103;-.0535,3.3627,1.5581;1.2267,1.2883,-1.5228;1.236,.8743,-.6336;1.4177,2.2453,-1.373;1.6608,3.8955,-1.0277;1.1857,4.0213,-.1731;2.5927,3.9635,-.7983;-1.3156,.8405,-2.1993;-1.5617,1.4279,-2.9206;-1.2781,-1.9802,.7002;-.3779,1.0706,-1.9749;.0309,-2.867,.4383; 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 3011 GEPOL Volume 1608.6667 GEPOL Surface-area 1253.8246 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04636333 1271.46035024 -2339.50671358 -4008.79546181 1669.28874823 -0.09515159 -2129.35397974 1061.30761641 2.00634948 70.000033354225 70.000033354225 140.000066708451 -70.156701542032 -6.264833368176 -76.421534910209 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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0.1316 0.1408 0.6546 0.7763 0.1643 0.1590 0.6403 0.7632 0.1424 0.7745 0.6471 0.6672 0.6454 0.1472 0.6828 0.7077 0.1154 0.7742 0.6609 0.1618 0.6578 0.6414 0.1759 0.1697 0.6524 0.7746 0.7663 0.6233 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018211272 -1067.933083981118 -0.71793 -0.16193 -0.87986 -0.12535 0.07204 -0.05331 0.72033 0.48408 1.20441 1.49252 3.79367 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:-.4504,-2.0486,.1794;-2.8559,.3171,.499;.5297,-.7796,.6457;2.0374,-1.2471,-2.6078;1.9573,-.3161,-2.3454;-1.9416,-.0021,3.6941;-1.4869,.695,3.1769;1.1038,-1.5481,-2.6518;-2.7454,.4216,4.0113;-2.7136,1.2165,.1615;-2.2426,1.0944,-.6881;1.0697,.018,.8833;1.8869,-.3155,1.267;1.2393,-4.1112,.5913;1.9644,-3.5523,.2247;1.034,-4.73,-.1162;-2.722,-1.3752,1.4865;-2.4745,-.9544,2.3428;-3.4774,-1.9402,1.6753;3.1044,-2.4372,-.4252;3.8539,-2.935,-.7652;2.7034,-2.0106,-1.2197;-.7408,1.7941,1.9388;-.0346,1.1847,1.6375;-1.4605,1.6667,1.2738;-.6487,-1.895,-2.5527;-.6412,-2.0538,-1.5863;-.9622,-.9755,-2.6134;.3454,4.2275,1.3159;-.4057,4.7898,1.1034;-.0538,3.3625,1.5574;1.2273,1.2882,-1.5223;1.2367,.8743,-.6331;1.4179,2.2453,-1.3727;1.6613,3.8954,-1.0281;1.1845,4.0227,-.1746;2.5928,3.9633,-.7972;-1.3149,.8403,-2.1991;-1.5611,1.4279,-2.9203;-1.2779,-1.98,.7009;-.3772,1.0705,-1.9747;.0311,-2.8669,.4389; 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 1271.4869080482 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 3.098e-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 0.011 sec Total time needed 0.024 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:-.4504,-2.0486,.1794;-2.8559,.3171,.499;.5297,-.7796,.6457;2.0374,-1.2471,-2.6078;1.9573,-.3161,-2.3454;-1.9416,-.0021,3.6941;-1.4869,.695,3.1769;1.1038,-1.5481,-2.6518;-2.7454,.4216,4.0113;-2.7136,1.2165,.1615;-2.2426,1.0944,-.6881;1.0697,.018,.8833;1.8869,-.3155,1.267;1.2393,-4.1112,.5913;1.9644,-3.5523,.2247;1.034,-4.73,-.1162;-2.722,-1.3752,1.4865;-2.4745,-.9544,2.3428;-3.4774,-1.9402,1.6753;3.1044,-2.4372,-.4252;3.8539,-2.935,-.7652;2.7034,-2.0106,-1.2197;-.7408,1.7941,1.9388;-.0346,1.1847,1.6375;-1.4605,1.6667,1.2738;-.6487,-1.895,-2.5527;-.6412,-2.0538,-1.5863;-.9622,-.9755,-2.6134;.3454,4.2275,1.3159;-.4057,4.7898,1.1034;-.0538,3.3625,1.5574;1.2273,1.2882,-1.5223;1.2367,.8743,-.6331;1.4179,2.2453,-1.3727;1.6613,3.8954,-1.0281;1.1845,4.0227,-.1746;2.5928,3.9633,-.7972;-1.3149,.8403,-2.1991;-1.5611,1.4279,-2.9203;-1.2779,-1.98,.7009;-.3772,1.0705,-1.9747;.0311,-2.8669,.4389; 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 3009 GEPOL Volume 1608.5505 GEPOL Surface-area 1253.6927 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04639680 1271.48690805 -2339.53330485 -4008.85768748 1669.32438263 -0.09507005 -2129.35426899 1061.30787219 2.00634926 70.000031896938 70.000031896938 140.000063793876 -70.156691249485 -6.264854438593 -76.421545688078 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 8.9340 0.5523 0.5227 8.9392 0.5494 8.9070 0.5401 0.5532 0.5383 8.9385 0.5437 8.9005 0.5306 8.9167 0.5391 0.5430 8.8969 0.5331 0.5305 8.9204 0.5417 0.5404 8.9334 0.5328 0.5420 8.9448 0.5467 0.5538 8.9154 0.5407 0.5355 8.9493 0.5356 0.5355 8.9162 0.5391 0.5412 8.9014 0.5342 0.5274 0.5301 0.5333 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 -0.9340 0.4477 0.4773 -0.9392 0.4506 -0.9070 0.4599 0.4468 0.4617 -0.9385 0.4563 -0.9005 0.4694 -0.9167 0.4609 0.4570 -0.8969 0.4669 0.4695 -0.9204 0.4583 0.4596 -0.9334 0.4672 0.4580 -0.9448 0.4533 0.4462 -0.9154 0.4593 0.4645 -0.9493 0.4644 0.4645 -0.9162 0.4609 0.4588 -0.9014 0.4658 0.4726 0.4699 0.4667 1.6597 0.8180 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0.7580 0.1317 0.1408 0.6546 0.7763 0.1643 0.1591 0.6403 0.7631 0.1425 0.7746 0.6469 0.6671 0.6454 0.1472 0.6828 0.7077 0.1154 0.7742 0.6609 0.1618 0.6578 0.6413 0.1759 0.1697 0.6524 0.7746 0.7663 0.6233 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 4 31 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018210781 -1067.933108588602 -0.72133 -0.16223 -0.88356 -0.12442 0.07263 -0.05179 0.71936 0.48385 1.20321 1.49368 3.79663 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:-.4495,-2.0476,.181;-2.8551,.3163,.4981;.5306,-.7788,.6475;2.0363,-1.2472,-2.6078;1.9563,-.316,-2.3461;-1.9431,-.0016,3.6939;-1.4876,.6949,3.1767;1.1027,-1.5479,-2.6528;-2.7467,.4227,4.0106;-2.7132,1.2158,.1609;-2.2422,1.0943,-.6887;1.0708,.0189,.8846;1.8871,-.3144,1.2704;1.2393,-4.1116,.5897;1.9642,-3.5529,.2222;1.0329,-4.7301,-.1177;-2.722,-1.3759,1.4867;-2.4752,-.9544,2.3429;-3.4768,-1.9417,1.6756;3.1051,-2.4387,-.4272;3.8523,-2.9382,-.7696;2.7032,-2.0098,-1.2202;-.7412,1.7941,1.9388;-.0352,1.1845,1.6374;-1.4614,1.6665,1.2743;-.6496,-1.8951,-2.5506;-.6427,-2.0534,-1.5842;-.9617,-.9751,-2.6121;.3438,4.2275,1.3146;-.4075,4.7895,1.1023;-.0549,3.3624,1.5566;1.2293,1.2879,-1.5215;1.2385,.874,-.6323;1.4203,2.245,-1.3718;1.6608,3.8958,-1.0287;1.1837,4.0225,-.1752;2.5922,3.9646,-.7977;-1.3129,.8406,-2.1986;-1.5587,1.428,-2.9201;-1.2773,-1.9794,.7023;-.3752,1.0704,-1.974;.0325,-2.8654,.4407; 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 1271.5178589498 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 3.097e-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 0.011 sec Total time needed 0.025 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:-.4495,-2.0476,.181;-2.8551,.3163,.4981;.5306,-.7788,.6475;2.0363,-1.2472,-2.6078;1.9563,-.316,-2.3461;-1.9431,-.0016,3.6939;-1.4876,.6949,3.1767;1.1027,-1.5479,-2.6528;-2.7467,.4227,4.0106;-2.7132,1.2158,.1609;-2.2422,1.0943,-.6887;1.0708,.0189,.8846;1.8871,-.3144,1.2704;1.2393,-4.1116,.5897;1.9642,-3.5529,.2222;1.0329,-4.7301,-.1177;-2.722,-1.3759,1.4867;-2.4752,-.9544,2.3429;-3.4768,-1.9417,1.6756;3.1051,-2.4387,-.4272;3.8523,-2.9382,-.7696;2.7032,-2.0098,-1.2202;-.7412,1.7941,1.9388;-.0352,1.1845,1.6374;-1.4614,1.6665,1.2743;-.6496,-1.8951,-2.5506;-.6427,-2.0534,-1.5842;-.9617,-.9751,-2.6121;.3438,4.2275,1.3146;-.4075,4.7895,1.1023;-.0549,3.3624,1.5566;1.2293,1.2879,-1.5215;1.2385,.874,-.6323;1.4203,2.245,-1.3718;1.6608,3.8958,-1.0287;1.1837,4.0225,-.1752;2.5922,3.9646,-.7977;-1.3129,.8406,-2.1986;-1.5587,1.428,-2.9201;-1.2773,-1.9794,.7023;-.3752,1.0704,-1.974;.0325,-2.8654,.4407; 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 3010 GEPOL Volume 1608.4116 GEPOL Surface-area 1253.5478 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.04638635 1271.51785895 -2339.56424530 -4008.92018971 1669.35594441 -0.09506972 -2129.35394340 1061.30755705 2.00634955 70.000031006058 70.000031006058 140.000062012117 -70.156735103246 -6.264880806334 -76.421615909581 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 8.9340 0.5523 0.5226 8.9393 0.5494 8.9070 0.5401 0.5532 0.5383 8.9385 0.5437 8.9005 0.5305 8.9167 0.5391 0.5430 8.8969 0.5331 0.5305 8.9204 0.5417 0.5404 8.9335 0.5328 0.5420 8.9449 0.5468 0.5538 8.9154 0.5407 0.5354 8.9493 0.5356 0.5355 8.9162 0.5391 0.5413 8.9014 0.5341 0.5274 0.5301 0.5334 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 -0.9340 0.4477 0.4774 -0.9393 0.4506 -0.9070 0.4599 0.4468 0.4617 -0.9385 0.4563 -0.9005 0.4695 -0.9167 0.4609 0.4570 -0.8969 0.4669 0.4695 -0.9204 0.4583 0.4596 -0.9335 0.4672 0.4580 -0.9449 0.4532 0.4462 -0.9154 0.4593 0.4646 -0.9493 0.4644 0.4645 -0.9162 0.4609 0.4587 -0.9014 0.4659 0.4726 0.4699 0.4666 1.6597 0.8179 0.7968 1.6025 0.8147 1.6382 0.8122 0.8303 0.7714 1.6032 0.8173 1.6906 0.7681 1.6244 0.8136 0.7757 1.6840 0.8064 0.7650 1.6205 0.7741 0.8185 1.6591 0.8023 0.8181 1.5962 0.8184 0.8221 1.6277 0.7730 0.8093 1.6309 0.8049 0.8141 1.6278 0.8150 0.7734 1.6822 0.7678 0.7996 0.8049 0.8075 1.6597 0.8179 0.7968 1.6025 0.8147 1.6382 0.8122 0.8303 0.7714 1.6032 0.8173 1.6906 0.7681 1.6244 0.8136 0.7757 1.6840 0.8064 0.7650 1.6205 0.7741 0.8185 1.6591 0.8023 0.8181 1.5962 0.8184 0.8221 1.6277 0.7730 0.8093 1.6309 0.8049 0.8141 1.6278 0.8150 0.7734 1.6822 0.7678 0.7996 0.8049 0.8075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1741 0.1359 0.6521 0.6403 0.7124 0.1045 0.6171 0.7140 0.6711 0.1687 0.1001 0.6720 0.7726 0.1635 0.1397 0.1608 0.6785 0.1701 0.1387 0.7580 0.1318 0.1408 0.6545 0.7763 0.1643 0.1591 0.6402 0.7631 0.1426 0.7746 0.6469 0.6670 0.6453 0.1472 0.6828 0.7077 0.1154 0.7742 0.6608 0.1618 0.6578 0.6413 0.1759 0.1698 0.6524 0.7746 0.7663 0.6233 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 4 31 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018211441 -1067.933088558116 -0.72351 -0.16242 -0.88593 -0.12315 0.07346 -0.04969 0.71852 0.48400 1.20252 1.49445 3.79859 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:-.4482,-2.0458,.1833;-2.8548,.3157,.4974;.5323,-.7777,.6499;2.0344,-1.2468,-2.6099;1.9548,-.3162,-2.3457;-1.9448,-.0009,3.6938;-1.4896,.6956,3.1764;1.1009,-1.5483,-2.6513;-2.7487,.423,4.0102;-2.7128,1.2151,.16;-2.2415,1.0933,-.6894;1.0724,.0201,.8871;1.8881,-.3131,1.2743;1.2389,-4.1118,.5875;1.9639,-3.5532,.2201;1.0321,-4.7299,-.1203;-2.7221,-1.3767,1.487;-2.4757,-.9547,2.3431;-3.4762,-1.9433,1.676;3.1044,-2.44,-.431;3.8515,-2.9406,-.7721;2.7038,-2.0119,-1.2251;-.7421,1.7939,1.9388;-.0355,1.1846,1.6382;-1.4613,1.6664,1.2732;-.6514,-1.8951,-2.5483;-.642,-2.0532,-1.5818;-.9632,-.9749,-2.609;.3416,4.2274,1.313;-.4098,4.7893,1.1006;-.057,3.3623,1.5551;1.2323,1.2874,-1.52;1.2408,.8747,-.6303;1.4223,2.2448,-1.3714;1.6604,3.8961,-1.0292;1.1829,4.0226,-.1758;2.5917,3.9656,-.7979;-1.3101,.8412,-2.1979;-1.5552,1.4287,-2.9195;-1.2762,-1.9782,.7043;-.3722,1.0702,-1.9731;.0331,-2.8646,.4413; 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 1271.5664845233 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 3.097e-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 0.025 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:-.4482,-2.0458,.1833;-2.8548,.3157,.4974;.5323,-.7777,.6499;2.0344,-1.2468,-2.6099;1.9548,-.3162,-2.3457;-1.9448,-.0009,3.6938;-1.4896,.6956,3.1764;1.1009,-1.5483,-2.6513;-2.7487,.423,4.0102;-2.7128,1.2151,.16;-2.2415,1.0933,-.6894;1.0724,.0201,.8871;1.8881,-.3131,1.2743;1.2389,-4.1118,.5875;1.9639,-3.5532,.2201;1.0321,-4.7299,-.1203;-2.7221,-1.3767,1.487;-2.4757,-.9547,2.3431;-3.4762,-1.9433,1.676;3.1044,-2.44,-.431;3.8515,-2.9406,-.7721;2.7038,-2.0119,-1.2251;-.7421,1.7939,1.9388;-.0355,1.1846,1.6382;-1.4613,1.6664,1.2732;-.6514,-1.8951,-2.5483;-.642,-2.0532,-1.5818;-.9632,-.9749,-2.609;.3416,4.2274,1.313;-.4098,4.7893,1.1006;-.057,3.3623,1.5551;1.2323,1.2874,-1.52;1.2408,.8747,-.6303;1.4223,2.2448,-1.3714;1.6604,3.8961,-1.0292;1.1829,4.0226,-.1758;2.5917,3.9656,-.7979;-1.3101,.8412,-2.1979;-1.5552,1.4287,-2.9195;-1.2762,-1.9782,.7043;-.3722,1.0702,-1.9731;.0331,-2.8646,.4413; 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 3009 GEPOL Volume 1608.2849 GEPOL Surface-area 1253.4256 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04641134 1271.56648452 -2339.61289586 -4009.01803812 1669.40514226 -0.09512299 -2129.35463096 1061.30821962 2.00634895 70.000029217560 70.000029217560 140.000058435121 -70.156797412181 -6.264913286269 -76.421710698450 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 8.9341 0.5523 0.5226 8.9394 0.5493 8.9070 0.5401 0.5532 0.5383 8.9385 0.5436 8.9005 0.5305 8.9168 0.5391 0.5430 8.8969 0.5331 0.5305 8.9205 0.5417 0.5404 8.9335 0.5328 0.5419 8.9449 0.5468 0.5538 8.9154 0.5407 0.5354 8.9493 0.5356 0.5355 8.9162 0.5391 0.5412 8.9013 0.5341 0.5274 0.5301 0.5333 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 -0.9341 0.4477 0.4774 -0.9394 0.4507 -0.9070 0.4599 0.4468 0.4617 -0.9385 0.4564 -0.9005 0.4695 -0.9168 0.4609 0.4570 -0.8969 0.4669 0.4695 -0.9205 0.4583 0.4596 -0.9335 0.4672 0.4581 -0.9449 0.4532 0.4462 -0.9154 0.4593 0.4646 -0.9493 0.4644 0.4645 -0.9162 0.4609 0.4588 -0.9013 0.4659 0.4726 0.4699 0.4667 1.6596 0.8179 0.7967 1.6024 0.8147 1.6382 0.8122 0.8303 0.7714 1.6032 0.8173 1.6906 0.7680 1.6244 0.8136 0.7757 1.6839 0.8064 0.7650 1.6204 0.7741 0.8185 1.6590 0.8024 0.8181 1.5961 0.8184 0.8221 1.6277 0.7730 0.8093 1.6310 0.8049 0.8140 1.6278 0.8150 0.7734 1.6823 0.7677 0.7996 0.8049 0.8074 1.6596 0.8179 0.7967 1.6024 0.8147 1.6382 0.8122 0.8303 0.7714 1.6032 0.8173 1.6906 0.7680 1.6244 0.8136 0.7757 1.6839 0.8064 0.7650 1.6204 0.7741 0.8185 1.6590 0.8024 0.8181 1.5961 0.8184 0.8221 1.6277 0.7730 0.8093 1.6310 0.8049 0.8140 1.6278 0.8150 0.7734 1.6823 0.7677 0.7996 0.8049 0.8074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1741 0.1359 0.6520 0.6403 0.7125 0.1044 0.6170 0.7139 0.6710 0.1688 0.1002 0.6719 0.7726 0.1635 0.1397 0.1608 0.6784 0.1701 0.1387 0.7580 0.1319 0.1407 0.6544 0.7763 0.1643 0.1592 0.6402 0.7631 0.1427 0.7746 0.6468 0.6670 0.6453 0.1473 0.6827 0.7076 0.1156 0.7742 0.6608 0.1618 0.6579 0.6412 0.1759 0.1698 0.6524 0.7746 0.7662 0.6233 0 2 0 26 0 39 0 41 1 9 1 16 2 11 3 4 3 7 3 21 4 31 5 6 5 8 5 17 6 22 7 25 9 10 9 24 10 37 11 12 11 23 11 32 13 14 13 15 13 41 14 19 16 17 16 18 16 39 19 20 19 21 22 23 22 24 22 30 25 26 25 27 27 37 28 29 28 30 28 35 31 32 31 33 31 40 33 34 34 35 34 36 37 38 37 40 -0.018212562 -1067.933101258450 -0.72127 -0.16248 -0.88375 -0.12594 0.07478 -0.05116 0.72349 0.48433 1.20782 1.49748 3.80630 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:-.4482,-2.0458,.1833;-2.8548,.3157,.4974;.5323,-.7777,.6499;2.0344,-1.2468,-2.6099;1.9548,-.3162,-2.3457;-1.9448,-.0009,3.6938;-1.4896,.6956,3.1764;1.1009,-1.5483,-2.6513;-2.7487,.423,4.0102;-2.7128,1.2151,.16;-2.2415,1.0933,-.6894;1.0724,.0201,.8871;1.8881,-.3131,1.2743;1.2389,-4.1118,.5875;1.9639,-3.5532,.2201;1.0321,-4.7299,-.1203;-2.7221,-1.3767,1.487;-2.4757,-.9547,2.3431;-3.4762,-1.9433,1.676;3.1044,-2.44,-.431;3.8515,-2.9406,-.7721;2.7038,-2.0119,-1.2251;-.7421,1.7939,1.9388;-.0355,1.1846,1.6382;-1.4613,1.6664,1.2732;-.6514,-1.8951,-2.5483;-.642,-2.0532,-1.5818;-.9632,-.9749,-2.609;.3416,4.2274,1.313;-.4098,4.7893,1.1006;-.057,3.3623,1.5551;1.2323,1.2874,-1.52;1.2408,.8747,-.6303;1.4223,2.2448,-1.3714;1.6604,3.8961,-1.0292;1.1829,4.0226,-.1758;2.5917,3.9656,-.7979;-1.3101,.8412,-2.1979;-1.5552,1.4287,-2.9195;-1.2762,-1.9782,.7043;-.3722,1.0702,-1.9731;.0331,-2.8646,.4413; 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 1271.5664845233 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 3.097e-02 Time for diagonalization 0.012 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 0.025 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:-.4482,-2.0458,.1833;-2.8548,.3157,.4974;.5323,-.7777,.6499;2.0344,-1.2468,-2.6099;1.9548,-.3162,-2.3457;-1.9448,-.0009,3.6938;-1.4896,.6956,3.1764;1.1009,-1.5483,-2.6513;-2.7487,.423,4.0102;-2.7128,1.2151,.16;-2.2415,1.0933,-.6894;1.0724,.0201,.8871;1.8881,-.3131,1.2743;1.2389,-4.1118,.5875;1.9639,-3.5532,.2201;1.0321,-4.7299,-.1203;-2.7221,-1.3767,1.487;-2.4757,-.9547,2.3431;-3.4762,-1.9433,1.676;3.1044,-2.44,-.431;3.8515,-2.9406,-.7721;2.7038,-2.0119,-1.2251;-.7421,1.7939,1.9388;-.0355,1.1846,1.6382;-1.4613,1.6664,1.2732;-.6514,-1.8951,-2.5483;-.642,-2.0532,-1.5818;-.9632,-.9749,-2.609;.3416,4.2274,1.313;-.4098,4.7893,1.1006;-.057,3.3623,1.5551;1.2323,1.2874,-1.52;1.2408,.8747,-.6303;1.4223,2.2448,-1.3714;1.6604,3.8961,-1.0292;1.1829,4.0226,-.1758;2.5917,3.9656,-.7979;-1.3101,.8412,-2.1979;-1.5552,1.4287,-2.9195;-1.2762,-1.9782,.7043;-.3722,1.0702,-1.9731;.0331,-2.8646,.4413; 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 3009 GEPOL Volume 1608.2849 GEPOL Surface-area 1253.4256 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.04640699 1271.56648452 -2339.61289152 -4009.01786204 1669.40497052 -0.09511883 -2129.35436225 1061.30795525 2.00634920 70.000029254942 70.000029254942 140.000058509883 -70.156809674332 -6.264916139416 -76.421725813749 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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