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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4201,1.0129,2.6085;-.5349,1.6853,.2702;-.957,.0042,-2.9582;1.9001,-1.7939,2.7481;2.1857,-.8665,2.8265;-1.4587,2.6635,1.3582;-2.3088,2.2325,1.2033;.9242,-1.7347,2.7352;-1.0928,2.2138,2.1562;-.0851,.9867,-.2623;-.5588,.1656,-.0327;-.6616,.9306,-2.913;-.4164,1.0366,-1.9659;-3.6415,.8492,.0767;-3.4423,1.3447,-.7504;-4.5856,.6648,.045;-.8289,-1.3531,2.672;-1.1945,-1.3643,1.7593;-1.419,-1.8978,3.2024;-2.981,2.3074,-2.1288;-2.5938,3.0673,-1.6792;-2.2122,1.8372,-2.5074;2.6191,.6261,-.1595;1.6517,.7819,-.2054;2.7008,-.3459,-.0841;2.629,-2.1525,.1958;2.3374,-2.0947,1.1409;3.5121,-2.5356,.2187;-.3057,1.3022,3.416;-.5771,.3872,3.2132;.6338,1.3239,3.1622;1.4196,-2.375,-2.3497;1.7454,-1.5236,-2.7041;1.7416,-2.385,-1.4316;-1.8773,-1.2197,.2008;-2.5777,-.5365,.1232;-1.6876,-1.5366,-.7079;-1.2051,-1.8531,-2.3684;-1.6546,-2.5475,-2.8609;-.2475,-2.1053,-2.3562;2.1961,.2096,-3.1508;1.2792,.5234,-3.211;2.5732,.971,1.6423;2.4713,.4633,-2.2564;3.1852,1.4653,2.9771; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1459.6845858048 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 3.021e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4201,1.0129,2.6085;-.5349,1.6853,.2702;-.957,.0042,-2.9582;1.9001,-1.7939,2.7481;2.1857,-.8665,2.8265;-1.4587,2.6635,1.3582;-2.3088,2.2325,1.2033;.9242,-1.7347,2.7352;-1.0928,2.2138,2.1562;-.0851,.9867,-.2623;-.5588,.1656,-.0327;-.6616,.9306,-2.913;-.4164,1.0366,-1.9659;-3.6415,.8492,.0767;-3.4423,1.3447,-.7504;-4.5856,.6648,.045;-.8289,-1.3531,2.672;-1.1945,-1.3643,1.7593;-1.419,-1.8978,3.2024;-2.981,2.3074,-2.1288;-2.5938,3.0673,-1.6792;-2.2122,1.8372,-2.5074;2.6191,.6261,-.1595;1.6517,.7819,-.2054;2.7008,-.3459,-.0841;2.629,-2.1525,.1958;2.3374,-2.0947,1.1409;3.5121,-2.5356,.2187;-.3057,1.3022,3.416;-.5771,.3872,3.2132;.6338,1.3239,3.1622;1.4196,-2.375,-2.3497;1.7454,-1.5236,-2.7041;1.7416,-2.385,-1.4316;-1.8773,-1.2197,.2008;-2.5777,-.5365,.1232;-1.6876,-1.5366,-.7079;-1.2051,-1.8531,-2.3684;-1.6546,-2.5475,-2.8609;-.2475,-2.1053,-2.3562;2.1961,.2096,-3.1508;1.2792,.5234,-3.211;2.5732,.971,1.6423;2.4713,.4633,-2.2564;3.1852,1.4653,2.9771; 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 3212 GEPOL Volume 1725.5091 GEPOL Surface-area 1317.6586 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34302925 1459.68458580 -2604.02761506 -4488.20002801 1884.17241295 -0.09602551 -2281.37231239 1137.02928314 2.00643233 75.000019034836 75.000019034836 150.000038069672 -75.150407466086 -6.709666959308 -81.860074425394 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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3.6491 4.1384 4.4419 4.7848 5.0055 5.3649 5.8036 6.1278 6.4046 6.4883 6.8988 7.0629 7.4978 8.1251 8.2911 8.5080 8.6940 8.8961 8.9057 9.0866 9.1270 9.2918 9.3480 9.7137 9.8875 9.9337 10.0655 10.2813 21.5948 22.0464 22.2277 22.4768 22.9921 23.0710 23.2599 23.5492 23.7115 23.8252 24.2326 24.4348 24.4993 24.8962 24.9977 25.0534 25.2127 25.5212 25.6371 25.8480 26.0795 26.1766 26.2802 26.6058 26.8250 27.0976 27.2424 27.3334 27.6793 27.7140 27.8809 28.1182 28.3036 28.7071 28.8030 29.0280 29.3069 29.7453 29.8541 29.8942 30.1531 30.2080 30.4214 30.5783 31.0430 31.3154 31.5196 31.6030 32.1178 32.1713 32.2622 32.6533 32.8035 33.0264 33.1775 33.3562 33.6113 33.7858 33.8738 33.9854 34.2902 34.4163 34.8091 35.7079 36.6159 37.1314 37.6261 37.9307 38.2944 39.0509 39.2583 39.7433 39.8837 40.8922 41.0901 45.9852 47.1997 47.4352 47.7326 47.9495 48.0966 48.1335 48.1966 48.2429 48.2748 48.3561 48.4223 48.4395 48.4806 48.5010 48.5274 48.5509 48.6242 48.6346 48.6613 48.6763 48.7491 48.7751 48.7977 48.8946 48.9219 48.9598 49.0001 49.0203 49.0628 49.1392 49.2080 49.2708 49.3986 49.4624 49.5023 49.6735 49.8929 50.0336 50.1451 50.3902 50.5633 51.2125 51.8265 52.0691 52.6740 53.2075 53.4032 53.5612 53.7093 54.2119 54.3088 54.4508 54.6081 54.8048 55.0605 55.3778 55.7322 55.9051 56.5734 66.9946 67.6475 67.9077 68.5429 68.7412 68.9090 69.2218 69.3448 69.5003 69.7250 70.0222 70.1859 70.3305 71.3461 72.1653 72.9712 73.4181 73.7854 74.3209 74.5391 74.6527 74.7515 74.8259 74.9515 75.1635 75.3848 75.5305 75.7009 76.1267 76.3747 686.3266 688.4924 688.8633 690.7855 691.3860 692.2588 692.9720 694.0608 694.3684 695.0019 695.4233 695.8180 696.2493 696.3240 697.1792 -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 42 43 44 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 O H H H H -0.892586 0.462976 0.452835 -0.939084 0.450016 -0.926776 0.445546 0.459806 0.457344 -0.922833 0.455155 -0.923057 0.463573 -0.905352 0.464279 0.465061 -0.896957 0.482322 0.470323 -0.904091 0.461003 0.456926 -0.936952 0.464828 0.452074 -0.904691 0.469534 0.465430 -0.939534 0.454090 0.452263 -0.939881 0.447704 0.457629 -0.945881 0.462816 0.467068 -0.904101 0.466647 0.469830 -0.914160 0.446744 0.459820 0.442696 0.469597 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 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 O H H H H 8.8926 0.5370 0.5472 8.9391 0.5500 8.9268 0.5545 0.5402 0.5427 8.9228 0.5448 8.9231 0.5364 8.9054 0.5357 0.5349 8.8970 0.5177 0.5297 8.9041 0.5390 0.5431 8.9370 0.5352 0.5479 8.9047 0.5305 0.5346 8.9395 0.5459 0.5477 8.9399 0.5523 0.5424 8.9459 0.5372 0.5329 8.9041 0.5334 0.5302 8.9142 0.5533 0.5402 0.5573 0.5304 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 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25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020913889 -1144.217399638529 -1.16287 -0.27323 -1.43610 -1.32190 -0.14655 -1.46845 0.89649 0.14832 1.04480 2.30442 5.85736 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4209,1.0086,2.6072;-.536,1.6904,.2647;-.9526,.0009,-2.9503;1.8997,-1.796,2.7469;2.185,-.8686,2.8253;-1.4586,2.6626,1.3595;-2.3086,2.2324,1.2012;.9238,-1.7363,2.7349;-1.0941,2.2107,2.156;-.0816,.9909,-.2629;-.5592,.1718,-.0353;-.6633,.9287,-2.9099;-.4103,1.035,-1.9646;-3.6375,.8531,.0799;-3.4397,1.3455,-.749;-4.5806,.6654,.0488;-.829,-1.3546,2.6706;-1.1943,-1.3668,1.7581;-1.4197,-1.8983,3.2008;-2.9847,2.3028,-2.1281;-2.5962,3.0646,-1.6851;-2.2165,1.8323,-2.5079;2.618,.6278,-.1568;1.65,.7822,-.2001;2.6986,-.3446,-.0829;2.6265,-2.1515,.1951;2.3361,-2.0954,1.1407;3.5129,-2.5252,.2175;-.3066,1.303,3.4127;-.5779,.3878,3.2101;.6327,1.3234,3.1591;1.4185,-2.3729,-2.35;1.7427,-1.52,-2.7011;1.7426,-2.386,-1.4324;-1.8766,-1.2171,.2003;-2.5773,-.5337,.1229;-1.6887,-1.5348,-.7089;-1.2039,-1.8523,-2.367;-1.6551,-2.5452,-2.8592;-.2468,-2.1068,-2.3545;2.1971,.208,-3.1505;1.2805,.5228,-3.2101;2.5732,.9726,1.6408;2.4704,.46,-2.2559;3.1867,1.458,2.9772; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1460.2772842803 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 3.021e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.040 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4209,1.0086,2.6072;-.536,1.6904,.2647;-.9526,.0009,-2.9503;1.8997,-1.796,2.7469;2.185,-.8686,2.8253;-1.4586,2.6626,1.3595;-2.3086,2.2324,1.2012;.9238,-1.7363,2.7349;-1.0941,2.2107,2.156;-.0816,.9909,-.2629;-.5592,.1718,-.0353;-.6633,.9287,-2.9099;-.4103,1.035,-1.9646;-3.6375,.8531,.0799;-3.4397,1.3455,-.749;-4.5806,.6654,.0488;-.829,-1.3546,2.6706;-1.1943,-1.3668,1.7581;-1.4197,-1.8983,3.2008;-2.9847,2.3028,-2.1281;-2.5962,3.0646,-1.6851;-2.2165,1.8323,-2.5079;2.618,.6278,-.1568;1.65,.7822,-.2001;2.6986,-.3446,-.0829;2.6265,-2.1515,.1951;2.3361,-2.0954,1.1407;3.5129,-2.5252,.2175;-.3066,1.303,3.4127;-.5779,.3878,3.2101;.6327,1.3234,3.1591;1.4185,-2.3729,-2.35;1.7427,-1.52,-2.7011;1.7426,-2.386,-1.4324;-1.8766,-1.2171,.2003;-2.5773,-.5337,.1229;-1.6887,-1.5348,-.7089;-1.2039,-1.8523,-2.367;-1.6551,-2.5452,-2.8592;-.2468,-2.1068,-2.3545;2.1971,.208,-3.1505;1.2805,.5228,-3.2101;2.5732,.9726,1.6408;2.4704,.46,-2.2559;3.1867,1.458,2.9772; 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 3210 GEPOL Volume 1724.4272 GEPOL Surface-area 1316.4729 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34321484 1460.27728428 -2604.62049912 -4489.36705594 1884.74655682 -0.09605166 -2281.39012710 1137.04691226 2.00641689 75.000020407008 75.000020407008 150.000040814017 -75.152693421978 -6.710107809760 -81.862801231739 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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48.9196 48.9596 49.0029 49.0226 49.0645 49.1371 49.2074 49.2671 49.3990 49.4615 49.5017 49.6687 49.8824 50.0273 50.1456 50.3905 50.5648 51.2107 51.8279 52.0785 52.6650 53.2046 53.3935 53.5570 53.7024 54.2240 54.3072 54.4573 54.6079 54.8030 55.0593 55.3674 55.7278 55.8919 56.5709 66.9953 67.6627 67.9258 68.5681 68.7704 68.9364 69.2555 69.3846 69.5252 69.7564 70.0475 70.2287 70.3489 71.3782 72.1778 72.9835 73.4448 73.8084 74.3214 74.5588 74.6711 74.8091 74.8163 74.9977 75.1930 75.4072 75.5561 75.7267 76.1439 76.3852 686.3387 688.5077 688.8803 690.8038 691.3944 692.2772 692.9921 694.0872 694.3929 695.0280 695.4588 695.8369 696.2691 696.3376 697.2034 -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 42 43 44 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 O H H H H -0.892762 0.463144 0.452695 -0.939220 0.450060 -0.927420 0.445530 0.459806 0.457419 -0.922578 0.455033 -0.923546 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22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020932384 -1144.217423990464 -1.16262 -0.27267 -1.43529 -1.32197 -0.14571 -1.46768 0.88813 0.14585 1.03397 2.29853 5.84239 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4219,.9985,2.606;-.5272,1.7007,.264;-.9491,-.0076,-2.931;1.8989,-1.8016,2.7443;2.1826,-.8735,2.8216;-1.4628,2.6609,1.3573;-2.3107,2.2263,1.1981;.9228,-1.7419,2.7321;-1.093,2.2093,2.151;-.0751,1.0022,-.2678;-.5555,.1859,-.0369;-.6597,.9204,-2.9068;-.4207,1.0404,-1.9589;-3.6263,.8621,.0878;-3.4342,1.351,-.7447;-4.568,.6694,.0618;-.8286,-1.3594,2.6673;-1.1939,-1.3713,1.7549;-1.4211,-1.9018,3.1962;-2.9907,2.286,-2.1317;-2.6058,3.0543,-1.6996;-2.219,1.8164,-2.5057;2.6135,.6345,-.1492;1.6443,.7853,-.1976;2.6922,-.3385,-.0781;2.6209,-2.1448,.193;2.3316,-2.0936,1.1395;3.5128,-2.5037,.2149;-.311,1.3042,3.402;-.5805,.388,3.2013;.6288,1.3222,3.1516;1.4158,-2.37,-2.3486;1.7386,-1.5164,-2.6985;1.7413,-2.3827,-1.4311;-1.8741,-1.2094,.1991;-2.5744,-.5246,.1216;-1.6877,-1.5279,-.7108;-1.2006,-1.8497,-2.3628;-1.656,-2.539,-2.8547;-.244,-2.1078,-2.3518;2.2006,.2011,-3.1469;1.2859,.5198,-3.2097;2.5779,.9638,1.6399;2.4693,.4571,-2.2533;3.1904,1.4405,2.9786; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1461.9291517752 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 3.014e-02 Time for diagonalization 0.015 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 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4219,.9985,2.606;-.5272,1.7007,.264;-.9491,-.0076,-2.931;1.8989,-1.8016,2.7443;2.1826,-.8735,2.8216;-1.4628,2.6609,1.3573;-2.3107,2.2263,1.1981;.9228,-1.7419,2.7321;-1.093,2.2093,2.151;-.0751,1.0022,-.2678;-.5555,.1859,-.0369;-.6597,.9204,-2.9068;-.4207,1.0404,-1.9589;-3.6263,.8621,.0878;-3.4342,1.351,-.7447;-4.568,.6694,.0618;-.8286,-1.3594,2.6673;-1.1939,-1.3713,1.7549;-1.4211,-1.9018,3.1962;-2.9907,2.286,-2.1317;-2.6058,3.0543,-1.6996;-2.219,1.8164,-2.5057;2.6135,.6345,-.1492;1.6443,.7853,-.1976;2.6922,-.3385,-.0781;2.6209,-2.1448,.193;2.3316,-2.0936,1.1395;3.5128,-2.5037,.2149;-.311,1.3042,3.402;-.5805,.388,3.2013;.6288,1.3222,3.1516;1.4158,-2.37,-2.3486;1.7386,-1.5164,-2.6985;1.7413,-2.3827,-1.4311;-1.8741,-1.2094,.1991;-2.5744,-.5246,.1216;-1.6877,-1.5279,-.7108;-1.2006,-1.8497,-2.3628;-1.656,-2.539,-2.8547;-.244,-2.1078,-2.3518;2.2006,.2011,-3.1469;1.2859,.5198,-3.2097;2.5779,.9638,1.6399;2.4693,.4571,-2.2533;3.1904,1.4405,2.9786; 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 3208 GEPOL Volume 1721.8346 GEPOL Surface-area 1313.5037 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34379254 1461.92915178 -2606.27294431 -4492.63158885 1886.35864454 -0.09613608 -2281.41058451 1137.06679197 2.00639980 75.000007251192 75.000007251192 150.000014502384 -75.155360170678 -6.711138557061 -81.866498727740 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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42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.020985562 -1144.217460328948 -1.17175 -0.27670 -1.44846 -1.30709 -0.14293 -1.45002 0.89812 0.13925 1.03738 2.29712 5.83881 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4228,.9916,2.6068;-.5278,1.7061,.262;-.9467,-.0133,-2.9248;1.8982,-1.8052,2.743;2.1815,-.8767,2.8204;-1.4645,2.6621,1.356;-2.3105,2.225,1.1931;.922,-1.7459,2.7309;-1.094,2.2081,2.1487;-.0735,1.0083,-.2692;-.5518,.1912,-.0366;-.6626,.9173,-2.9046;-.4107,1.0381,-1.9598;-3.6207,.8671,.0935;-3.4314,1.3515,-.743;-4.5623,.6723,.0714;-.8282,-1.3621,2.666;-1.1932,-1.3717,1.7533;-1.4223,-1.9043,3.1936;-2.9957,2.2778,-2.1338;-2.6105,3.0502,-1.7082;-2.2244,1.8074,-2.5076;2.6119,.6379,-.1453;1.6426,.7919,-.1944;2.6869,-.3357,-.0765;2.6179,-2.1411,.1915;2.3289,-2.0922,1.1386;3.5133,-2.4919,.2129;-.3126,1.3034,3.3973;-.582,.387,3.1973;.6274,1.3208,3.1476;1.4147,-2.3699,-2.3477;1.739,-1.5166,-2.6984;1.7399,-2.3817,-1.43;-1.8724,-1.2049,.1993;-2.5713,-.5183,.1226;-1.6858,-1.5227,-.7109;-1.1988,-1.8475,-2.3597;-1.6567,-2.5345,-2.853;-.2422,-2.1073,-2.3501;2.2002,.1987,-3.1448;1.2855,.5178,-3.2074;2.5768,.9599,1.6396;2.4698,.4571,-2.2518;3.1935,1.4298,2.9796; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1462.6539623997 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 3.008e-02 Time for diagonalization 0.015 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 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4228,.9916,2.6068;-.5278,1.7061,.262;-.9467,-.0133,-2.9248;1.8982,-1.8052,2.743;2.1815,-.8767,2.8204;-1.4645,2.6621,1.356;-2.3105,2.225,1.1931;.922,-1.7459,2.7309;-1.094,2.2081,2.1487;-.0735,1.0083,-.2692;-.5518,.1912,-.0366;-.6626,.9173,-2.9046;-.4107,1.0381,-1.9598;-3.6207,.8671,.0935;-3.4314,1.3515,-.743;-4.5623,.6723,.0714;-.8282,-1.3621,2.666;-1.1932,-1.3717,1.7533;-1.4223,-1.9043,3.1936;-2.9957,2.2778,-2.1338;-2.6105,3.0502,-1.7082;-2.2244,1.8074,-2.5076;2.6119,.6379,-.1453;1.6426,.7919,-.1944;2.6869,-.3357,-.0765;2.6179,-2.1411,.1915;2.3289,-2.0922,1.1386;3.5133,-2.4919,.2129;-.3126,1.3034,3.3973;-.582,.387,3.1973;.6274,1.3208,3.1476;1.4147,-2.3699,-2.3477;1.739,-1.5166,-2.6984;1.7399,-2.3817,-1.43;-1.8724,-1.2049,.1993;-2.5713,-.5183,.1226;-1.6858,-1.5227,-.7109;-1.1988,-1.8475,-2.3597;-1.6567,-2.5345,-2.853;-.2422,-2.1073,-2.3501;2.2002,.1987,-3.1448;1.2855,.5178,-3.2074;2.5768,.9599,1.6396;2.4698,.4571,-2.2518;3.1935,1.4298,2.9796; 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 3205 GEPOL Volume 1720.7951 GEPOL Surface-area 1311.8581 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34412822 1462.65396240 -2606.99809062 -4494.06848296 1887.07039234 -0.09614653 -2281.40312479 1137.05899657 2.00640700 75.000005420912 75.000005420912 150.000010841825 -75.154515872729 -6.711495534001 -81.866011406730 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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1.6052 0.8159 0.8154 1.6033 0.8252 0.8107 1.6293 0.8108 0.8080 1.6793 0.7670 0.8037 1.6239 0.8199 0.8133 0.8203 0.7653 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1168 0.1094 0.6571 0.7639 0.1754 0.6374 0.7059 0.1077 0.7007 0.6825 0.1799 0.7416 0.6551 0.1293 0.1628 0.6816 0.1473 0.1367 0.1255 0.6534 0.1382 0.1055 0.6435 0.7670 0.1508 0.1618 0.6417 0.7622 0.1225 0.1416 0.7710 0.6770 0.6629 0.6809 0.1503 0.1353 0.6236 0.7666 0.1107 0.6926 0.7057 0.6812 0.6990 0.1772 0.1447 0.6551 0.6558 0.1464 0.7645 0.6231 0.7132 0.7276 0 4 0 30 0 42 0 44 1 5 1 9 2 11 2 37 3 4 3 7 3 26 5 6 5 8 7 16 8 28 9 10 9 12 9 23 10 34 11 12 11 21 11 41 13 14 13 15 13 35 14 19 16 17 16 18 16 29 17 34 19 20 19 21 22 23 22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021011349 -1144.217498379146 -1.15671 -0.27682 -1.43353 -1.30319 -0.14390 -1.44709 0.88425 0.13375 1.01801 2.27715 5.78805 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4235,.985,2.6083;-.5326,1.7106,.2576;-.947,-.0176,-2.925;1.8973,-1.8083,2.7419;2.1809,-.8797,2.821;-1.4637,2.6643,1.3545;-2.3096,2.2282,1.1876;.921,-1.7492,2.7309;-1.0968,2.2074,2.1481;-.0731,1.0125,-.2692;-.5486,.1934,-.037;-.6631,.9139,-2.9058;-.4112,1.0385,-1.9614;-3.6173,.8702,.098;-3.4303,1.3507,-.7421;-4.5594,.6757,.0802;-.8279,-1.3638,2.6657;-1.1923,-1.3708,1.7523;-1.423,-1.9063,3.1923;-2.9973,2.2706,-2.1368;-2.6134,3.0461,-1.7139;-2.2254,1.8003,-2.5102;2.6119,.6409,-.143;1.6431,.7996,-.1908;2.6845,-.3331,-.076;2.616,-2.1371,.19;2.3272,-2.0906,1.1375;3.5127,-2.4856,.2101;-.3127,1.3012,3.3949;-.5829,.3849,3.1957;.6276,1.3185,3.1456;1.4146,-2.3707,-2.3476;1.7401,-1.5171,-2.698;1.74,-2.3838,-1.4301;-1.8696,-1.2011,.2004;-2.568,-.5138,.1262;-1.6836,-1.5182,-.7099;-1.1972,-1.8448,-2.3576;-1.656,-2.5308,-2.8523;-.2405,-2.1058,-2.347;2.1996,.1991,-3.1433;1.2839,.5157,-3.206;2.5739,.958,1.6397;2.4696,.4566,-2.2494;3.1953,1.4216,2.9814; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1463.0782825922 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 3.002e-02 Time for diagonalization 0.016 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 0.032 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4235,.985,2.6083;-.5326,1.7106,.2576;-.947,-.0176,-2.925;1.8973,-1.8083,2.7419;2.1809,-.8797,2.821;-1.4637,2.6643,1.3545;-2.3096,2.2282,1.1876;.921,-1.7492,2.7309;-1.0968,2.2074,2.1481;-.0731,1.0125,-.2692;-.5486,.1934,-.037;-.6631,.9139,-2.9058;-.4112,1.0385,-1.9614;-3.6173,.8702,.098;-3.4303,1.3507,-.7421;-4.5594,.6757,.0802;-.8279,-1.3638,2.6657;-1.1923,-1.3708,1.7523;-1.423,-1.9063,3.1923;-2.9973,2.2706,-2.1368;-2.6134,3.0461,-1.7139;-2.2254,1.8003,-2.5102;2.6119,.6409,-.143;1.6431,.7996,-.1908;2.6845,-.3331,-.076;2.616,-2.1371,.19;2.3272,-2.0906,1.1375;3.5127,-2.4856,.2101;-.3127,1.3012,3.3949;-.5829,.3849,3.1957;.6276,1.3185,3.1456;1.4146,-2.3707,-2.3476;1.7401,-1.5171,-2.698;1.74,-2.3838,-1.4301;-1.8696,-1.2011,.2004;-2.568,-.5138,.1262;-1.6836,-1.5182,-.7099;-1.1972,-1.8448,-2.3576;-1.656,-2.5308,-2.8523;-.2405,-2.1058,-2.347;2.1996,.1991,-3.1433;1.2839,.5157,-3.206;2.5739,.958,1.6397;2.4696,.4566,-2.2494;3.1953,1.4216,2.9814; 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 3202 GEPOL Volume 1720.3172 GEPOL Surface-area 1311.0126 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34438332 1463.07828259 -2607.42266591 -4494.92509299 1887.50242708 -0.09616685 -2281.39060141 1137.04621810 2.00641853 75.000007067318 75.000007067318 150.000014134636 -75.152974782720 -6.711645015875 -81.864619798595 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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1.6050 0.8159 0.8155 1.6036 0.8252 0.8106 1.6290 0.8107 0.8079 1.6799 0.7669 0.8036 1.6237 0.8200 0.8133 0.8203 0.7653 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1174 0.1094 0.6564 0.7638 0.1760 0.6368 0.7046 0.1088 0.7001 0.6824 0.1803 0.7408 0.6553 0.1294 0.1627 0.6816 0.1472 0.1369 0.1254 0.6535 0.1385 0.1058 0.6429 0.7669 0.1512 0.1621 0.6411 0.7622 0.1227 0.1421 0.7710 0.6765 0.6625 0.6803 0.1509 0.1357 0.6231 0.7665 0.1110 0.6924 0.7058 0.6811 0.6987 0.1777 0.1448 0.6547 0.6555 0.1465 0.7644 0.6224 0.7129 0.7276 0 4 0 30 0 42 0 44 1 5 1 9 2 11 2 37 3 4 3 7 3 26 5 6 5 8 7 16 8 28 9 10 9 12 9 23 10 34 11 12 11 21 11 41 13 14 13 15 13 35 14 19 16 17 16 18 16 29 17 34 19 20 19 21 22 23 22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021025640 -1144.217527888208 -1.16734 -0.27997 -1.44730 -1.29914 -0.14642 -1.44556 0.87936 0.13023 1.00958 2.28114 5.79820 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4233,.9681,2.6132;-.5331,1.7252,.2552;-.9449,-.0316,-2.9217;1.8947,-1.817,2.7393;2.1781,-.8878,2.8205;-1.4667,2.6706,1.3475;-2.3096,2.2296,1.1759;.9183,-1.7594,2.7293;-1.0997,2.2101,2.1402;-.0721,1.0272,-.2713;-.5414,.2048,-.037;-.669,.904,-2.9088;-.4079,1.0389,-1.9682;-3.6058,.882,.1125;-3.4271,1.3498,-.7381;-4.5482,.6859,.1075;-.8276,-1.3695,2.6647;-1.1903,-1.3698,1.7499;-1.4256,-1.912,3.1886;-3.0049,2.2488,-2.1457;-2.6246,3.0347,-1.7363;-2.2318,1.7785,-2.5176;2.61,.6502,-.1336;1.6429,.8172,-.1906;2.6782,-.3249,-.0736;2.6102,-2.1262,.1863;2.3229,-2.0873,1.1353;3.5123,-2.4622,.2021;-.3161,1.2955,3.3848;-.5863,.3783,3.1901;.6261,1.3117,3.1415;1.4147,-2.374,-2.3468;1.741,-1.5198,-2.6973;1.7394,-2.3869,-1.4288;-1.8604,-1.189,.2042;-2.5577,-.5,.1354;-1.6767,-1.5063,-.7062;-1.1915,-1.838,-2.3509;-1.6553,-2.5185,-2.8497;-.2348,-2.1034,-2.3436;2.1964,.1972,-3.1378;1.28,.5126,-3.2025;2.5732,.9459,1.6435;2.4686,.4573,-2.2444;3.1991,1.3946,2.9905; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.4404230805 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.986e-02 Time for diagonalization 0.015 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 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4233,.9681,2.6132;-.5331,1.7252,.2552;-.9449,-.0316,-2.9217;1.8947,-1.817,2.7393;2.1781,-.8878,2.8205;-1.4667,2.6706,1.3475;-2.3096,2.2296,1.1759;.9183,-1.7594,2.7293;-1.0997,2.2101,2.1402;-.0721,1.0272,-.2713;-.5414,.2048,-.037;-.669,.904,-2.9088;-.4079,1.0389,-1.9682;-3.6058,.882,.1125;-3.4271,1.3498,-.7381;-4.5482,.6859,.1075;-.8276,-1.3695,2.6647;-1.1903,-1.3698,1.7499;-1.4256,-1.912,3.1886;-3.0049,2.2488,-2.1457;-2.6246,3.0347,-1.7363;-2.2318,1.7785,-2.5176;2.61,.6502,-.1336;1.6429,.8172,-.1906;2.6782,-.3249,-.0736;2.6102,-2.1262,.1863;2.3229,-2.0873,1.1353;3.5123,-2.4622,.2021;-.3161,1.2955,3.3848;-.5863,.3783,3.1901;.6261,1.3117,3.1415;1.4147,-2.374,-2.3468;1.741,-1.5198,-2.6973;1.7394,-2.3869,-1.4288;-1.8604,-1.189,.2042;-2.5577,-.5,.1354;-1.6767,-1.5063,-.7062;-1.1915,-1.838,-2.3509;-1.6553,-2.5185,-2.8497;-.2348,-2.1034,-2.3436;2.1964,.1972,-3.1378;1.28,.5126,-3.2025;2.5732,.9459,1.6435;2.4686,.4573,-2.2444;3.1991,1.3946,2.9905; 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 3199 GEPOL Volume 1718.7565 GEPOL Surface-area 1308.1617 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34504543 1464.44042308 -2608.78546851 -4497.67768809 1888.89221957 -0.09600843 -2281.37814255 1137.03309712 2.00643073 74.999995894639 74.999995894639 149.999991789277 -75.151373249544 -6.712299134826 -81.863672384370 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 22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021067313 -1144.217554702968 -1.15294 -0.28854 -1.44147 -1.29400 -0.15591 -1.44991 0.86113 0.11510 0.97622 2.26563 5.75878 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4232,.9644,2.6146;-.5323,1.729,.2538;-.9454,-.0337,-2.9192;1.8944,-1.8191,2.7386;2.1774,-.8899,2.8204;-1.4671,2.6719,1.3474;-2.3095,2.2304,1.1739;.918,-1.7616,2.7288;-1.1005,2.21,2.1389;-.0708,1.0314,-.273;-.5389,.2089,-.0375;-.67,.9017,-2.9099;-.4105,1.0398,-1.9698;-3.6029,.8847,.1147;-3.427,1.3503,-.7373;-4.5454,.6897,.1139;-.8277,-1.371,2.6653;-1.1898,-1.3702,1.7501;-1.4265,-1.9133,3.1881;-3.007,2.2443,-2.1484;-2.6279,3.0314,-1.7416;-2.2331,1.774,-2.5189;2.6103,.6518,-.132;1.6436,.8205,-.1877;2.6763,-.3235,-.0727;2.6097,-2.1241,.1856;2.3222,-2.087,1.1346;3.512,-2.4586,.2011;-.3169,1.2944,3.3835;-.5873,.3772,3.1884;.6252,1.3101,3.1406;1.4151,-2.3746,-2.3469;1.7411,-1.5208,-2.6976;1.7393,-2.3862,-1.4286;-1.8575,-1.1862,.2052;-2.5555,-.4979,.1367;-1.6752,-1.5047,-.7052;-1.1901,-1.8376,-2.3502;-1.6546,-2.5165,-2.8498;-.2338,-2.1043,-2.3432;2.1962,.1965,-3.1373;1.2799,.5115,-3.2028;2.5727,.9452,1.6448;2.4676,.4582,-2.2448;3.1995,1.3887,2.9927; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.6026771980 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.985e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4232,.9644,2.6146;-.5323,1.729,.2538;-.9454,-.0337,-2.9192;1.8944,-1.8191,2.7386;2.1774,-.8899,2.8204;-1.4671,2.6719,1.3474;-2.3095,2.2304,1.1739;.918,-1.7616,2.7288;-1.1005,2.21,2.1389;-.0708,1.0314,-.273;-.5389,.2089,-.0375;-.67,.9017,-2.9099;-.4105,1.0398,-1.9698;-3.6029,.8847,.1147;-3.427,1.3503,-.7373;-4.5454,.6897,.1139;-.8277,-1.371,2.6653;-1.1898,-1.3702,1.7501;-1.4265,-1.9133,3.1881;-3.007,2.2443,-2.1484;-2.6279,3.0314,-1.7416;-2.2331,1.774,-2.5189;2.6103,.6518,-.132;1.6436,.8205,-.1877;2.6763,-.3235,-.0727;2.6097,-2.1241,.1856;2.3222,-2.087,1.1346;3.512,-2.4586,.2011;-.3169,1.2944,3.3835;-.5873,.3772,3.1884;.6252,1.3101,3.1406;1.4151,-2.3746,-2.3469;1.7411,-1.5208,-2.6976;1.7393,-2.3862,-1.4286;-1.8575,-1.1862,.2052;-2.5555,-.4979,.1367;-1.6752,-1.5047,-.7052;-1.1901,-1.8376,-2.3502;-1.6546,-2.5165,-2.8498;-.2338,-2.1043,-2.3432;2.1962,.1965,-3.1373;1.2799,.5115,-3.2028;2.5727,.9452,1.6448;2.4676,.4582,-2.2448;3.1995,1.3887,2.9927; 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 3197 GEPOL Volume 1718.4639 GEPOL Surface-area 1307.8112 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34511606 1464.60267720 -2608.94779326 -4497.98881755 1889.04102429 -0.09603297 -2281.38507493 1137.03995887 2.00642471 74.999991237693 74.999991237693 149.999982475386 -75.152418796948 -6.712464166432 -81.864882963380 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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22 24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021071919 -1144.217570568296 -1.16240 -0.29020 -1.45260 -1.29028 -0.15828 -1.44857 0.86220 0.11283 0.97503 2.27136 5.77334 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4221,.9571,2.6203;-.5312,1.7387,.2484;-.9466,-.0386,-2.9149;1.8937,-1.8245,2.737;2.1757,-.8951,2.8205;-1.4688,2.6753,1.3469;-2.31,2.2321,1.1702;.9172,-1.7672,2.7286;-1.1025,2.2122,2.1364;-.0673,1.0422,-.2775;-.5333,.2195,-.0393;-.6741,.8973,-2.9134;-.4162,1.0414,-1.9746;-3.5963,.8924,.1213;-3.4259,1.3505,-.7349;-4.5389,.7005,.13;-.8281,-1.3747,2.6676;-1.1886,-1.3715,1.7518;-1.4288,-1.9169,3.1879;-3.0133,2.2338,-2.1554;-2.6364,3.0246,-1.7563;-2.2379,1.7641,-2.5238;2.6119,.6563,-.126;1.6461,.8266,-.1877;2.6742,-.3195,-.0702;2.6086,-2.1194,.1838;2.3212,-2.0865,1.1329;3.5114,-2.4512,.1983;-.32,1.2915,3.3811;-.5895,.3738,3.1868;.6226,1.3061,3.1412;1.4164,-2.376,-2.3476;1.7421,-1.5228,-2.6982;1.7405,-2.3865,-1.4292;-1.8503,-1.1799,.2081;-2.5494,-.4926,.14;-1.6709,-1.5008,-.7022;-1.1874,-1.8375,-2.3488;-1.6526,-2.5132,-2.8509;-.2319,-2.1062,-2.3422;2.1956,.1964,-3.1392;1.2788,.5086,-3.2046;2.5738,.9406,1.6513;2.4649,.4587,-2.2473;3.1999,1.3756,3.0009; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.6248283443 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.982e-02 Time for diagonalization 0.016 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 0.031 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4221,.9571,2.6203;-.5312,1.7387,.2484;-.9466,-.0386,-2.9149;1.8937,-1.8245,2.737;2.1757,-.8951,2.8205;-1.4688,2.6753,1.3469;-2.31,2.2321,1.1702;.9172,-1.7672,2.7286;-1.1025,2.2122,2.1364;-.0673,1.0422,-.2775;-.5333,.2195,-.0393;-.6741,.8973,-2.9134;-.4162,1.0414,-1.9746;-3.5963,.8924,.1213;-3.4259,1.3505,-.7349;-4.5389,.7005,.13;-.8281,-1.3747,2.6676;-1.1886,-1.3715,1.7518;-1.4288,-1.9169,3.1879;-3.0133,2.2338,-2.1554;-2.6364,3.0246,-1.7563;-2.2379,1.7641,-2.5238;2.6119,.6563,-.126;1.6461,.8266,-.1877;2.6742,-.3195,-.0702;2.6086,-2.1194,.1838;2.3212,-2.0865,1.1329;3.5114,-2.4512,.1983;-.32,1.2915,3.3811;-.5895,.3738,3.1868;.6226,1.3061,3.1412;1.4164,-2.376,-2.3476;1.7421,-1.5228,-2.6982;1.7405,-2.3865,-1.4292;-1.8503,-1.1799,.2081;-2.5494,-.4926,.14;-1.6709,-1.5008,-.7022;-1.1874,-1.8375,-2.3488;-1.6526,-2.5132,-2.8509;-.2319,-2.1062,-2.3422;2.1956,.1964,-3.1392;1.2788,.5086,-3.2046;2.5738,.9406,1.6513;2.4649,.4587,-2.2473;3.1999,1.3756,3.0009; 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 3201 GEPOL Volume 1718.2797 GEPOL Surface-area 1307.6739 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34515260 1464.62482834 -2608.96998095 -4498.01670086 1889.04671991 -0.09613751 -2281.40739410 1137.06224150 2.00640502 74.999975891227 74.999975891227 149.999951782455 -75.155116914389 -6.712691660115 -81.867808574504 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 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24 22 42 24 25 25 26 25 27 25 33 28 29 28 30 31 32 31 33 31 39 32 40 34 35 34 36 36 37 37 38 37 39 40 41 40 43 -0.021070732 -1144.217588968697 -1.17163 -0.29315 -1.46478 -1.29460 -0.16488 -1.45949 0.85919 0.10642 0.96561 2.28212 5.80069 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 42 43 44 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 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 1 2 2 2 2 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4221,.9571,2.6203;-.5312,1.7387,.2484;-.9466,-.0386,-2.9149;1.8937,-1.8245,2.737;2.1757,-.8951,2.8205;-1.4688,2.6753,1.3469;-2.31,2.2321,1.1702;.9172,-1.7672,2.7286;-1.1025,2.2122,2.1364;-.0673,1.0422,-.2775;-.5333,.2195,-.0393;-.6741,.8973,-2.9134;-.4162,1.0414,-1.9746;-3.5963,.8924,.1213;-3.4259,1.3505,-.7349;-4.5389,.7005,.13;-.8281,-1.3747,2.6676;-1.1886,-1.3715,1.7518;-1.4288,-1.9169,3.1879;-3.0133,2.2338,-2.1554;-2.6364,3.0246,-1.7563;-2.2379,1.7641,-2.5238;2.6119,.6563,-.126;1.6461,.8266,-.1877;2.6742,-.3195,-.0702;2.6086,-2.1194,.1838;2.3212,-2.0865,1.1329;3.5114,-2.4512,.1983;-.32,1.2915,3.3811;-.5895,.3738,3.1868;.6226,1.3061,3.1412;1.4164,-2.376,-2.3476;1.7421,-1.5228,-2.6982;1.7405,-2.3865,-1.4292;-1.8503,-1.1799,.2081;-2.5494,-.4926,.14;-1.6709,-1.5008,-.7022;-1.1874,-1.8375,-2.3488;-1.6526,-2.5132,-2.8509;-.2319,-2.1062,-2.3422;2.1956,.1964,-3.1392;1.2788,.5086,-3.2046;2.5738,.9406,1.6513;2.4649,.4587,-2.2473;3.1999,1.3756,3.0009; 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 1065 RIJ-ON(X) (HFX calculated with O(N)) on functions 1065 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 285 ENuc 1464.6248283443 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.982e-02 Time for diagonalization 0.015 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 0.030 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" 239.99100000000004 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38;41/rA:45nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/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;s38;;s41;s1;s41;s1;/rC:2.4221,.9571,2.6203;-.5312,1.7387,.2484;-.9466,-.0386,-2.9149;1.8937,-1.8245,2.737;2.1757,-.8951,2.8205;-1.4688,2.6753,1.3469;-2.31,2.2321,1.1702;.9172,-1.7672,2.7286;-1.1025,2.2122,2.1364;-.0673,1.0422,-.2775;-.5333,.2195,-.0393;-.6741,.8973,-2.9134;-.4162,1.0414,-1.9746;-3.5963,.8924,.1213;-3.4259,1.3505,-.7349;-4.5389,.7005,.13;-.8281,-1.3747,2.6676;-1.1886,-1.3715,1.7518;-1.4288,-1.9169,3.1879;-3.0133,2.2338,-2.1554;-2.6364,3.0246,-1.7563;-2.2379,1.7641,-2.5238;2.6119,.6563,-.126;1.6461,.8266,-.1877;2.6742,-.3195,-.0702;2.6086,-2.1194,.1838;2.3212,-2.0865,1.1329;3.5114,-2.4512,.1983;-.32,1.2915,3.3811;-.5895,.3738,3.1868;.6226,1.3061,3.1412;1.4164,-2.376,-2.3476;1.7421,-1.5228,-2.6982;1.7405,-2.3865,-1.4292;-1.8503,-1.1799,.2081;-2.5494,-.4926,.14;-1.6709,-1.5008,-.7022;-1.1874,-1.8375,-2.3488;-1.6526,-2.5132,-2.8509;-.2319,-2.1062,-2.3422;2.1956,.1964,-3.1392;1.2788,.5086,-3.2046;2.5738,.9406,1.6513;2.4649,.4587,-2.2473;3.1999,1.3756,3.0009; 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 3201 GEPOL Volume 1718.2797 GEPOL Surface-area 1307.6739 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34508928 1464.62482834 -2608.96991763 -4498.01321099 1889.04329336 -0.09613945 -2281.40329928 1137.05821000 2.00640854 74.999975894789 74.999975894789 149.999951789578 -75.155001066159 -6.712687796175 -81.867688862335 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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