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:-.3361,-4.401,1.8986;-.9547,3.3148,-.0572;1.3199,3.174,.4451;3.5041,.615,-.5308;4.4275,.7134,-.7825;1.8888,1.9438,-2.2506;1.6018,2.6723,-1.6731;2.9882,1.1073,-1.2138;1.1795,1.277,-2.1305;-1.9113,3.1241,.021;-2.1261,2.5926,-.7636;.8094,3.6626,-.2467;1.0522,4.5884,-.1466;-2.5108,1.0901,-1.9031;-2.915,1.0288,-2.7744;-3.0458,.5085,-1.3106;-1.8046,-2.6102,.2712;-1.1776,-2.6465,-.4823;-1.4417,-1.9142,.833;-2.2742,1.0831,1.7282;-2.149,1.8958,1.1762;-2.541,1.3928,2.5994;-3.7746,-.4302,-.0696;-3.3808,.0782,.6664;-3.2522,-1.2473,-.0851;2.7502,-2.1142,-.3307;2.9604,-1.1695,-.4502;1.9646,-2.2813,-.8759;-.0084,.114,-1.5562;-.9182,.4459,-1.7334;.101,.1606,-.5784;1.3633,-2.1027,2.0527;.7918,-2.8913,2.025;1.9198,-2.1677,1.247;.26,.192,1.178;.5424,-.6755,1.5553;-.6345,.403,1.5135;.1884,-2.5329,-1.6335;.0991,-1.5536,-1.7357;.0698,-2.9001,-2.5153;2.154,2.1214,1.5067;2.805,1.7241,.9033;-.9475,-3.9143,1.3175;1.4486,1.4396,1.5311;-.7888,-4.427,2.7474; 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 1465.1060143625 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 3.223e-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:-.3361,-4.401,1.8986;-.9547,3.3148,-.0572;1.3199,3.174,.4451;3.5041,.615,-.5308;4.4275,.7134,-.7825;1.8888,1.9438,-2.2506;1.6018,2.6723,-1.6731;2.9882,1.1073,-1.2138;1.1795,1.277,-2.1305;-1.9113,3.1241,.021;-2.1261,2.5926,-.7636;.8094,3.6626,-.2467;1.0522,4.5884,-.1466;-2.5108,1.0901,-1.9031;-2.915,1.0288,-2.7744;-3.0458,.5085,-1.3106;-1.8046,-2.6102,.2712;-1.1776,-2.6465,-.4823;-1.4417,-1.9142,.833;-2.2742,1.0831,1.7282;-2.149,1.8958,1.1762;-2.541,1.3928,2.5994;-3.7746,-.4302,-.0696;-3.3808,.0782,.6664;-3.2522,-1.2473,-.0851;2.7502,-2.1142,-.3307;2.9604,-1.1695,-.4502;1.9646,-2.2813,-.8759;-.0084,.114,-1.5562;-.9182,.4459,-1.7334;.101,.1606,-.5784;1.3633,-2.1027,2.0527;.7918,-2.8913,2.025;1.9198,-2.1677,1.247;.26,.192,1.178;.5424,-.6755,1.5553;-.6345,.403,1.5135;.1884,-2.5329,-1.6335;.0991,-1.5536,-1.7357;.0698,-2.9001,-2.5153;2.154,2.1214,1.5067;2.805,1.7241,.9033;-.9475,-3.9143,1.3175;1.4486,1.4396,1.5311;-.7888,-4.427,2.7474; 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 3209 GEPOL Volume 1722.3770 GEPOL Surface-area 1324.5923 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34366350 1465.10601436 -2609.44967787 -4499.26315302 1889.81347515 -0.10702944 -2281.40761721 1137.06395371 2.00640220 74.999671929320 74.999671929320 149.999343858640 -75.155207551230 -6.711422222223 -81.866629773453 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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3.6820 4.2100 4.4409 4.6234 5.1212 5.3370 5.9137 6.0437 6.4046 6.4735 6.9524 7.2581 7.4244 8.0987 8.3985 8.5014 8.7604 8.8536 9.1337 9.1823 9.2347 9.3873 9.5940 9.6991 9.8109 9.8340 10.0304 10.1584 21.5784 22.0488 22.1334 22.6114 23.0066 23.2336 23.3993 23.7029 23.7902 23.8521 24.1570 24.3773 24.6042 24.9436 24.9575 25.0694 25.2848 25.3787 25.5640 25.7606 25.9305 26.1299 26.2698 26.7457 26.8753 27.1271 27.2336 27.4351 27.6172 27.8302 27.9484 28.0535 28.2691 28.3425 28.4862 28.9965 29.2977 29.5742 29.9993 30.0129 30.1278 30.5690 30.7710 31.0000 31.1433 31.3102 31.3759 31.6615 31.7889 31.8599 32.1643 32.4261 32.6231 32.7785 33.2179 33.3499 33.4529 33.7720 33.8671 34.0489 34.3933 34.6819 35.3300 35.7032 36.1246 36.9535 37.2577 37.8760 38.4398 38.7299 39.0235 39.3073 39.6394 40.1817 40.5428 46.7368 46.9947 47.3109 47.7980 47.9790 48.0658 48.1446 48.1602 48.2131 48.2876 48.3290 48.3495 48.4239 48.4762 48.5036 48.5307 48.5452 48.5788 48.6228 48.6516 48.6710 48.7103 48.7309 48.7895 48.7937 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0.466777 -0.898481 0.471012 0.467547 -0.895654 0.464235 0.454415 -0.898430 0.469627 0.470022 -0.925553 0.458228 0.448987 -0.936892 0.451709 0.447296 -0.936529 0.469493 0.465642 -0.948561 0.442741 0.450016 -0.936370 0.467938 0.469516 -0.902853 0.475834 0.467196 -0.937614 0.446479 0.453817 0.458522 0.458624 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 8.9061 0.5425 0.5351 8.9007 0.5353 8.9416 0.5541 0.5388 0.5409 8.9386 0.5456 8.8994 0.5332 8.8985 0.5290 0.5325 8.8957 0.5358 0.5456 8.8984 0.5304 0.5300 8.9256 0.5418 0.5510 8.9369 0.5483 0.5527 8.9365 0.5305 0.5344 8.9486 0.5573 0.5500 8.9364 0.5321 0.5305 8.9029 0.5242 0.5328 8.9376 0.5535 0.5462 0.5415 0.5414 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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37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021076800 -1144.218094994104 -1.32996 -0.49854 -1.82850 1.01477 0.07838 1.09314 -0.84755 -0.19417 -1.04172 2.37141 6.02764 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:-.337,-4.3983,1.9025;-.9548,3.316,-.0565;1.3193,3.172,.4447;3.5027,.6139,-.5309;4.4258,.7131,-.7834;1.8893,1.9435,-2.2508;1.6011,2.672,-1.6736;2.9866,1.1058,-1.2138;1.1791,1.2775,-2.1301;-1.911,3.124,.0216;-2.1256,2.5938,-.7638;.8093,3.6618,-.2468;1.0527,4.5872,-.1447;-2.5116,1.0922,-1.9037;-2.9147,1.0313,-2.7754;-3.0442,.5074,-1.3118;-1.8032,-2.6109,.2702;-1.1729,-2.65,-.4809;-1.4377,-1.9168,.8311;-2.2744,1.0829,1.7287;-2.1491,1.895,1.1758;-2.5404,1.393,2.6;-3.7739,-.4302,-.0712;-3.3799,.0758,.6662;-3.2527,-1.2479,-.0879;2.7513,-2.1157,-.3312;2.9618,-1.1711,-.4522;1.9653,-2.2808,-.8762;-.0091,.1152,-1.5563;-.9184,.4481,-1.734;.099,.1604,-.5781;1.3639,-2.1037,2.0521;.7929,-2.893,2.0258;1.9196,-2.1683,1.2458;.2592,.1917,1.1775;.5415,-.6752,1.5564;-.6346,.4024,1.5153;.1891,-2.5302,-1.6355;.0965,-1.551,-1.7376;.069,-2.8981,-2.5166;2.152,2.1202,1.5074;2.8038,1.7231,.9046;-.9486,-3.9123,1.3203;1.4474,1.4373,1.5314;-.7876,-4.4195,2.7522; 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 1465.1727325025 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 3.223e-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:-.337,-4.3983,1.9025;-.9548,3.316,-.0565;1.3193,3.172,.4447;3.5027,.6139,-.5309;4.4258,.7131,-.7834;1.8893,1.9435,-2.2508;1.6011,2.672,-1.6736;2.9866,1.1058,-1.2138;1.1791,1.2775,-2.1301;-1.911,3.124,.0216;-2.1256,2.5938,-.7638;.8093,3.6618,-.2468;1.0527,4.5872,-.1447;-2.5116,1.0922,-1.9037;-2.9147,1.0313,-2.7754;-3.0442,.5074,-1.3118;-1.8032,-2.6109,.2702;-1.1729,-2.65,-.4809;-1.4377,-1.9168,.8311;-2.2744,1.0829,1.7287;-2.1491,1.895,1.1758;-2.5404,1.393,2.6;-3.7739,-.4302,-.0712;-3.3799,.0758,.6662;-3.2527,-1.2479,-.0879;2.7513,-2.1157,-.3312;2.9618,-1.1711,-.4522;1.9653,-2.2808,-.8762;-.0091,.1152,-1.5563;-.9184,.4481,-1.734;.099,.1604,-.5781;1.3639,-2.1037,2.0521;.7929,-2.893,2.0258;1.9196,-2.1683,1.2458;.2592,.1917,1.1775;.5415,-.6752,1.5564;-.6346,.4024,1.5153;.1891,-2.5302,-1.6355;.0965,-1.551,-1.7376;.069,-2.8981,-2.5166;2.152,2.1202,1.5074;2.8038,1.7231,.9046;-.9486,-3.9123,1.3203;1.4474,1.4373,1.5314;-.7876,-4.4195,2.7522; 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 3209 GEPOL Volume 1722.3317 GEPOL Surface-area 1324.4549 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34365755 1465.17273250 -2609.51639006 -4499.39396902 1889.87757896 -0.10697891 -2281.40800223 1137.06434468 2.00640185 74.999673450749 74.999673450749 149.999346901499 -75.155345546557 -6.711469992691 -81.866815539248 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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1.6583 0.8060 0.8076 1.5891 0.8316 0.8244 1.6557 0.8104 0.8015 1.6804 0.7936 0.7677 1.6096 0.8205 0.8150 0.8126 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1342 0.6917 0.7765 0.6809 0.1347 0.6289 0.1780 0.7678 0.6357 0.1247 0.1094 0.7074 0.1754 0.6751 0.1153 0.1383 0.7073 0.1750 0.1026 0.7656 0.7611 0.6319 0.1540 0.1721 0.6659 0.7533 0.1228 0.1427 0.6265 0.7623 0.1240 0.1379 0.6877 0.7192 0.6939 0.7092 0.1551 0.1091 0.6469 0.6489 0.1605 0.1514 0.6958 0.6709 0.1736 0.6297 0.6578 0.1404 0.6270 0.7656 0.7123 0.6741 0 32 0 42 0 44 1 9 1 11 2 11 2 40 3 4 3 7 3 26 3 41 5 6 5 7 5 8 6 11 8 28 9 10 9 20 10 13 11 12 13 14 13 15 13 29 15 22 16 17 16 18 16 42 17 37 19 20 19 21 19 23 19 36 22 23 22 24 25 26 25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021077735 -1144.218071154145 -1.32621 -0.49987 -1.82609 1.01049 0.07860 1.08909 -0.84420 -0.19419 -1.03839 2.36621 6.01443 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:-.3357,-4.3883,1.9174;-.954,3.316,-.0544;1.3186,3.1678,.4465;3.498,.6099,-.5327;4.4208,.71,-.7856;1.8889,1.9431,-2.2525;1.5999,2.67,-1.6733;2.9831,1.1045,-1.2146;1.1772,1.2784,-2.1299;-1.9103,3.1249,.0229;-2.1254,2.5952,-.7626;.8091,3.658,-.2454;1.0538,4.5829,-.1421;-2.5122,1.0953,-1.9059;-2.9139,1.0363,-2.7783;-3.0475,.5144,-1.3122;-1.795,-2.6192,.2702;-1.1683,-2.6472,-.4852;-1.4327,-1.9201,.8248;-2.2747,1.0824,1.7291;-2.1481,1.8945,1.1761;-2.54,1.3913,2.601;-3.7706,-.4338,-.0763;-3.3792,.0736,.6609;-3.2462,-1.2494,-.0921;2.7533,-2.1195,-.3335;2.96,-1.1737,-.4549;1.967,-2.2818,-.8788;-.0105,.118,-1.5557;-.9202,.4493,-1.7331;.0971,.1614,-.5772;1.3666,-2.1051,2.0511;.794,-2.8939,2.0279;1.921,-2.1705,1.2437;.2583,.1916,1.1774;.5391,-.676,1.5559;-.6361,.3989,1.5172;.1879,-2.5243,-1.6404;.1015,-1.5443,-1.7424;.0675,-2.892,-2.5214;2.1483,2.1165,1.5102;2.7988,1.7188,.9066;-.947,-3.9068,1.3303;1.4425,1.4341,1.5324;-.788,-4.4075,2.7654; 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 1465.4085119728 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 3.217e-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 0.016 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:-.3357,-4.3883,1.9174;-.954,3.316,-.0544;1.3186,3.1678,.4465;3.498,.6099,-.5327;4.4208,.71,-.7856;1.8889,1.9431,-2.2525;1.5999,2.67,-1.6733;2.9831,1.1045,-1.2146;1.1772,1.2784,-2.1299;-1.9103,3.1249,.0229;-2.1254,2.5952,-.7626;.8091,3.658,-.2454;1.0538,4.5829,-.1421;-2.5122,1.0953,-1.9059;-2.9139,1.0363,-2.7783;-3.0475,.5144,-1.3122;-1.795,-2.6192,.2702;-1.1683,-2.6472,-.4852;-1.4327,-1.9201,.8248;-2.2747,1.0824,1.7291;-2.1481,1.8945,1.1761;-2.54,1.3913,2.601;-3.7706,-.4338,-.0763;-3.3792,.0736,.6609;-3.2462,-1.2494,-.0921;2.7533,-2.1195,-.3335;2.96,-1.1737,-.4549;1.967,-2.2818,-.8788;-.0105,.118,-1.5557;-.9202,.4493,-1.7331;.0971,.1614,-.5772;1.3666,-2.1051,2.0511;.794,-2.8939,2.0279;1.921,-2.1705,1.2437;.2583,.1916,1.1774;.5391,-.676,1.5559;-.6361,.3989,1.5172;.1879,-2.5243,-1.6404;.1015,-1.5443,-1.7424;.0675,-2.892,-2.5214;2.1483,2.1165,1.5102;2.7988,1.7188,.9066;-.947,-3.9068,1.3303;1.4425,1.4341,1.5324;-.788,-4.4075,2.7654; 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 1721.9047 GEPOL Surface-area 1323.6089 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34376255 1465.40851197 -2609.75227452 -4499.84184120 1890.08956668 -0.10717004 -2281.40984343 1137.06608088 2.00640040 74.999671436927 74.999671436927 149.999342873855 -75.155439494331 -6.711633393890 -81.867072888221 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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25 27 25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021085723 -1144.218107855095 -1.33846 -0.50745 -1.84591 1.02805 0.08051 1.10856 -0.84976 -0.19761 -1.04737 2.39442 6.08614 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:-.3362,-4.3865,1.9196;-.9538,3.3152,-.054;1.3179,3.1671,.4476;3.4972,.6095,-.5329;4.42,.709,-.7859;1.8884,1.9433,-2.2526;1.5997,2.6699,-1.6729;2.9822,1.1036,-1.2153;1.177,1.2782,-2.1304;-1.9103,3.1249,.0237;-2.1261,2.5956,-.7617;.8091,3.6572,-.2449;1.054,4.5821,-.1419;-2.5126,1.0967,-1.906;-2.9137,1.0379,-2.7787;-3.0456,.5119,-1.3144;-1.7937,-2.619,.2688;-1.1654,-2.6514,-.485;-1.4311,-1.919,.8234;-2.2742,1.082,1.7292;-2.1483,1.8944,1.1767;-2.5403,1.3904,2.601;-3.7697,-.4335,-.0773;-3.3783,.073,.6607;-3.2466,-1.2499,-.093;2.7527,-2.1195,-.3339;2.9599,-1.1739,-.4547;1.9669,-2.282,-.8801;-.0107,.1188,-1.5558;-.92,.4515,-1.7333;.0975,.1624,-.5774;1.3668,-2.1051,2.0515;.7944,-2.894,2.0282;1.9213,-2.1706,1.2443;.2584,.191,1.1771;.5394,-.6766,1.5553;-.6361,.3987,1.5164;.1885,-2.5236,-1.6415;.0979,-1.5438,-1.7418;.0674,-2.8905,-2.5228;2.1477,2.1157,1.5105;2.7985,1.7183,.907;-.9471,-3.9041,1.3329;1.442,1.4332,1.5325;-.7881,-4.4049,2.7683; 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 1465.5176791942 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 3.216e-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 0.020 sec Total time needed 0.036 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:-.3362,-4.3865,1.9196;-.9538,3.3152,-.054;1.3179,3.1671,.4476;3.4972,.6095,-.5329;4.42,.709,-.7859;1.8884,1.9433,-2.2526;1.5997,2.6699,-1.6729;2.9822,1.1036,-1.2153;1.177,1.2782,-2.1304;-1.9103,3.1249,.0237;-2.1261,2.5956,-.7617;.8091,3.6572,-.2449;1.054,4.5821,-.1419;-2.5126,1.0967,-1.906;-2.9137,1.0379,-2.7787;-3.0456,.5119,-1.3144;-1.7937,-2.619,.2688;-1.1654,-2.6514,-.485;-1.4311,-1.919,.8234;-2.2742,1.082,1.7292;-2.1483,1.8944,1.1767;-2.5403,1.3904,2.601;-3.7697,-.4335,-.0773;-3.3783,.073,.6607;-3.2466,-1.2499,-.093;2.7527,-2.1195,-.3339;2.9599,-1.1739,-.4547;1.9669,-2.282,-.8801;-.0107,.1188,-1.5558;-.92,.4515,-1.7333;.0975,.1624,-.5774;1.3668,-2.1051,2.0515;.7944,-2.894,2.0282;1.9213,-2.1706,1.2443;.2584,.191,1.1771;.5394,-.6766,1.5553;-.6361,.3987,1.5164;.1885,-2.5236,-1.6415;.0979,-1.5438,-1.7418;.0674,-2.8905,-2.5228;2.1477,2.1157,1.5105;2.7985,1.7183,.907;-.9471,-3.9041,1.3329;1.442,1.4332,1.5325;-.7881,-4.4049,2.7683; 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 3207 GEPOL Volume 1721.8046 GEPOL Surface-area 1323.4861 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34378801 1465.51767919 -2609.86146721 -4500.06450348 1890.20303628 -0.10714563 -2281.40923149 1137.06544348 2.00640099 74.999671008767 74.999671008767 149.999342017535 -75.155395198602 -6.711670247382 -81.867065445983 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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37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021088630 -1144.218098377288 -1.33757 -0.50830 -1.84587 1.02228 0.08038 1.10266 -0.84893 -0.19743 -1.04636 2.39123 6.07803 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:-.3367,-4.3807,1.929;-.9547,3.3166,-.0516;1.3166,3.1632,.4478;3.4953,.6072,-.5332;4.4182,.7074,-.7861;1.887,1.9439,-2.2517;1.599,2.6717,-1.6732;2.9796,1.1024,-1.2145;1.1753,1.2791,-2.1313;-1.9108,3.123,.0261;-2.1252,2.5959,-.7614;.8084,3.6558,-.2434;1.0539,4.5803,-.1381;-2.5124,1.0992,-1.9075;-2.9135,1.0408,-2.7803;-3.0449,.5124,-1.3178;-1.7886,-2.6199,.2678;-1.1616,-2.6557,-.487;-1.4265,-1.9174,.8223;-2.2742,1.0794,1.7298;-2.148,1.8918,1.1777;-2.5397,1.3886,2.6015;-3.7672,-.4339,-.08;-3.3764,.0693,.6608;-3.2444,-1.2504,-.0996;2.7508,-2.1207,-.3368;2.9613,-1.1757,-.4568;1.9635,-2.282,-.8812;-.011,.1209,-1.5566;-.9202,.454,-1.735;.0963,.163,-.5782;1.369,-2.1047,2.0519;.7966,-2.894,2.0331;1.9199,-2.1723,1.2428;.2574,.1882,1.1754;.5414,-.6774,1.5557;-.6357,.3984,1.5163;.1874,-2.5216,-1.6447;.098,-1.5414,-1.7437;.0647,-2.8877,-2.5263;2.1454,2.1127,1.5108;2.7982,1.7163,.909;-.9448,-3.9037,1.335;1.4408,1.4289,1.5325;-.7905,-4.3877,2.7778; 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 1465.8236781247 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 3.216e-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:-.3367,-4.3807,1.929;-.9547,3.3166,-.0516;1.3166,3.1632,.4478;3.4953,.6072,-.5332;4.4182,.7074,-.7861;1.887,1.9439,-2.2517;1.599,2.6717,-1.6732;2.9796,1.1024,-1.2145;1.1753,1.2791,-2.1313;-1.9108,3.123,.0261;-2.1252,2.5959,-.7614;.8084,3.6558,-.2434;1.0539,4.5803,-.1381;-2.5124,1.0992,-1.9075;-2.9135,1.0408,-2.7803;-3.0449,.5124,-1.3178;-1.7886,-2.6199,.2678;-1.1616,-2.6557,-.487;-1.4265,-1.9174,.8223;-2.2742,1.0794,1.7298;-2.148,1.8918,1.1777;-2.5397,1.3886,2.6015;-3.7672,-.4339,-.08;-3.3764,.0693,.6608;-3.2444,-1.2504,-.0996;2.7508,-2.1207,-.3368;2.9613,-1.1757,-.4568;1.9635,-2.282,-.8812;-.011,.1209,-1.5566;-.9202,.454,-1.735;.0963,.163,-.5782;1.369,-2.1047,2.0519;.7966,-2.894,2.0331;1.9199,-2.1723,1.2428;.2574,.1882,1.1754;.5414,-.6774,1.5557;-.6357,.3984,1.5163;.1874,-2.5216,-1.6447;.098,-1.5414,-1.7437;.0647,-2.8877,-2.5263;2.1454,2.1127,1.5108;2.7982,1.7163,.909;-.9448,-3.9037,1.335;1.4408,1.4289,1.5325;-.7905,-4.3877,2.7778; 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 3204 GEPOL Volume 1721.6584 GEPOL Surface-area 1323.1173 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1144.34390012 1465.82367812 -2610.16757825 -4500.69282452 1890.52524628 -0.10695741 -2281.40571513 1137.06181501 2.00640430 74.999675702911 74.999675702911 149.999351405822 -75.155023682714 -6.711760528922 -81.866784211636 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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25 33 27 37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021095372 -1144.218135394691 -1.33350 -0.51118 -1.84468 1.02994 0.08149 1.11143 -0.85194 -0.19739 -1.04933 2.39566 6.08929 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:-.3371,-4.3772,1.9335;-.954,3.3146,-.0506;1.3161,3.162,.4491;3.4943,.606,-.5339;4.4171,.7062,-.7869;1.8866,1.9443,-2.2517;1.5991,2.6716,-1.6724;2.9786,1.1015,-1.2149;1.175,1.2793,-2.1309;-1.9105,3.1233,.0273;-2.1262,2.5965,-.76;.8084,3.6551,-.2423;1.054,4.5794,-.1363;-2.5124,1.1009,-1.9084;-2.9132,1.0425,-2.7813;-3.0443,.5133,-1.3189;-1.7859,-2.621,.2664;-1.1582,-2.6558,-.488;-1.4255,-1.9177,.8203;-2.2741,1.0784,1.7298;-2.1486,1.891,1.1778;-2.5394,1.3872,2.6016;-3.766,-.4348,-.0821;-3.3757,.0691,.6583;-3.243,-1.2511,-.1008;2.7502,-2.1214,-.338;2.96,-1.1761,-.4575;1.9632,-2.2829,-.8827;-.0116,.1215,-1.5571;-.9204,.4557,-1.7355;.0957,.163,-.5785;1.37,-2.1045,2.0523;.7974,-2.8937,2.0338;1.9209,-2.1722,1.2432;.257,.1872,1.1752;.5414,-.6787,1.5548;-.6362,.3968,1.5161;.1883,-2.5205,-1.647;.0954,-1.5405,-1.7451;.0642,-2.8864,-2.5284;2.1445,2.1111,1.5116;2.7969,1.7149,.9092;-.9454,-3.8998,1.3401;1.4393,1.4279,1.5323;-.7891,-4.3822,2.783; 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 1465.9274023215 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 3.215e-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:-.3371,-4.3772,1.9335;-.954,3.3146,-.0506;1.3161,3.162,.4491;3.4943,.606,-.5339;4.4171,.7062,-.7869;1.8866,1.9443,-2.2517;1.5991,2.6716,-1.6724;2.9786,1.1015,-1.2149;1.175,1.2793,-2.1309;-1.9105,3.1233,.0273;-2.1262,2.5965,-.76;.8084,3.6551,-.2423;1.054,4.5794,-.1363;-2.5124,1.1009,-1.9084;-2.9132,1.0425,-2.7813;-3.0443,.5133,-1.3189;-1.7859,-2.621,.2664;-1.1582,-2.6558,-.488;-1.4255,-1.9177,.8203;-2.2741,1.0784,1.7298;-2.1486,1.891,1.1778;-2.5394,1.3872,2.6016;-3.766,-.4348,-.0821;-3.3757,.0691,.6583;-3.243,-1.2511,-.1008;2.7502,-2.1214,-.338;2.96,-1.1761,-.4575;1.9632,-2.2829,-.8827;-.0116,.1215,-1.5571;-.9204,.4557,-1.7355;.0957,.163,-.5785;1.37,-2.1045,2.0523;.7974,-2.8937,2.0338;1.9209,-2.1722,1.2432;.257,.1872,1.1752;.5414,-.6787,1.5548;-.6362,.3968,1.5161;.1883,-2.5205,-1.647;.0954,-1.5405,-1.7451;.0642,-2.8864,-2.5284;2.1445,2.1111,1.5116;2.7969,1.7149,.9092;-.9454,-3.8998,1.3401;1.4393,1.4279,1.5323;-.7891,-4.3822,2.783; 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 1721.4436 GEPOL Surface-area 1322.8573 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34394228 1465.92740232 -2610.27134460 -4500.89033619 1890.61899158 -0.10706039 -2281.40763239 1137.06369011 2.00640268 74.999674603352 74.999674603352 149.999349206704 -75.155209770778 -6.711813292602 -81.867023063380 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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37 28 29 28 30 28 38 30 34 31 32 31 33 31 35 34 35 34 36 34 43 37 38 37 39 40 41 40 43 -0.021099148 -1144.218151944365 -1.33887 -0.51269 -1.85156 1.03099 0.08135 1.11234 -0.84945 -0.19815 -1.04760 2.40063 6.10192 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:-.3371,-4.3772,1.9335;-.954,3.3146,-.0506;1.3161,3.162,.4491;3.4943,.606,-.5339;4.4171,.7062,-.7869;1.8866,1.9443,-2.2517;1.5991,2.6716,-1.6724;2.9786,1.1015,-1.2149;1.175,1.2793,-2.1309;-1.9105,3.1233,.0273;-2.1262,2.5965,-.76;.8084,3.6551,-.2423;1.054,4.5794,-.1363;-2.5124,1.1009,-1.9084;-2.9132,1.0425,-2.7813;-3.0443,.5133,-1.3189;-1.7859,-2.621,.2664;-1.1582,-2.6558,-.488;-1.4255,-1.9177,.8203;-2.2741,1.0784,1.7298;-2.1486,1.891,1.1778;-2.5394,1.3872,2.6016;-3.766,-.4348,-.0821;-3.3757,.0691,.6583;-3.243,-1.2511,-.1008;2.7502,-2.1214,-.338;2.96,-1.1761,-.4575;1.9632,-2.2829,-.8827;-.0116,.1215,-1.5571;-.9204,.4557,-1.7355;.0957,.163,-.5785;1.37,-2.1045,2.0523;.7974,-2.8937,2.0338;1.9209,-2.1722,1.2432;.257,.1872,1.1752;.5414,-.6787,1.5548;-.6362,.3968,1.5161;.1883,-2.5205,-1.647;.0954,-1.5405,-1.7451;.0642,-2.8864,-2.5284;2.1445,2.1111,1.5116;2.7969,1.7149,.9092;-.9454,-3.8998,1.3401;1.4393,1.4279,1.5323;-.7891,-4.3822,2.783; 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 1465.9274023215 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 3.215e-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:-.3371,-4.3772,1.9335;-.954,3.3146,-.0506;1.3161,3.162,.4491;3.4943,.606,-.5339;4.4171,.7062,-.7869;1.8866,1.9443,-2.2517;1.5991,2.6716,-1.6724;2.9786,1.1015,-1.2149;1.175,1.2793,-2.1309;-1.9105,3.1233,.0273;-2.1262,2.5965,-.76;.8084,3.6551,-.2423;1.054,4.5794,-.1363;-2.5124,1.1009,-1.9084;-2.9132,1.0425,-2.7813;-3.0443,.5133,-1.3189;-1.7859,-2.621,.2664;-1.1582,-2.6558,-.488;-1.4255,-1.9177,.8203;-2.2741,1.0784,1.7298;-2.1486,1.891,1.1778;-2.5394,1.3872,2.6016;-3.766,-.4348,-.0821;-3.3757,.0691,.6583;-3.243,-1.2511,-.1008;2.7502,-2.1214,-.338;2.96,-1.1761,-.4575;1.9632,-2.2829,-.8827;-.0116,.1215,-1.5571;-.9204,.4557,-1.7355;.0957,.163,-.5785;1.37,-2.1045,2.0523;.7974,-2.8937,2.0338;1.9209,-2.1722,1.2432;.257,.1872,1.1752;.5414,-.6787,1.5548;-.6362,.3968,1.5161;.1883,-2.5205,-1.647;.0954,-1.5405,-1.7451;.0642,-2.8864,-2.5284;2.1445,2.1111,1.5116;2.7969,1.7149,.9092;-.9454,-3.8998,1.3401;1.4393,1.4279,1.5323;-.7891,-4.3822,2.783; 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 1721.4436 GEPOL Surface-area 1322.8573 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1144.34391862 1465.92740232 -2610.27132094 -4500.89019418 1890.61887324 -0.10704886 -2281.40705110 1137.06313248 2.00640315 74.999674597392 74.999674597392 149.999349194785 -75.155256668567 -6.711816833227 -81.867073501794 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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