Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6182,.2317,-1.995;-1.1777,-4.1338,-.7015;.3569,-2.7463,-1.3387;-.8244,1.4076,-2.5834;-1.4055,.6434,-2.414;3.4271,1.6918,-.4878;2.8658,1.2095,-1.1267;.0717,1.0443,-2.4474;3.3547,1.1564,.3233;-1.6651,-4.6682,-.0357;-2.4083,-5.0397,-.5211;-.3263,-3.1488,-1.8903;-.9802,-2.4338,-2.0113;1.1286,2.1685,2.693;1.3686,2.7812,1.9722;.2032,1.9338,2.4907;-2.6827,-2.9425,1.7954;-2.3292,-3.5952,1.1469;-2.2073,-3.1269,2.613;2.6729,.1586,1.773;3.2377,-.1699,2.4787;2.0949,.8484,2.1822;-.9687,3.0816,-.4215;-.9411,2.4758,-1.1966;-.0377,3.3102,-.2444;1.0965,-1.3621,.0975;1.6703,-.9279,.7601;.1735,-1.1583,.3669;-1.4559,1.6335,1.7468;-2.2214,1.9969,2.2043;-1.3366,2.1899,.9295;-1.5014,-.8247,.6485;-1.5972,.0313,1.1209;-1.963,-1.5305,1.1611;1.6889,3.5792,.3344;2.3571,2.9437,-.0218;2.1064,4.4461,.3145;-2.1251,-.9802,-1.9165;-3.0631,-1.1624,-2.0326;1.9733,-.3267,-2.6943;-1.9885,-.8825,-.9401;1.3922,-.387,-1.2532; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.2338296541 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 3.076e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6182,.2317,-1.995;-1.1777,-4.1338,-.7015;.3569,-2.7463,-1.3387;-.8244,1.4076,-2.5834;-1.4055,.6434,-2.414;3.4271,1.6918,-.4878;2.8658,1.2095,-1.1267;.0717,1.0443,-2.4474;3.3547,1.1564,.3233;-1.6651,-4.6682,-.0357;-2.4083,-5.0397,-.5211;-.3263,-3.1488,-1.8903;-.9802,-2.4338,-2.0113;1.1286,2.1685,2.693;1.3686,2.7812,1.9722;.2032,1.9338,2.4907;-2.6827,-2.9425,1.7954;-2.3292,-3.5952,1.1469;-2.2073,-3.1269,2.613;2.6729,.1586,1.773;3.2377,-.1699,2.4787;2.0949,.8484,2.1822;-.9687,3.0816,-.4215;-.9411,2.4758,-1.1966;-.0377,3.3102,-.2444;1.0965,-1.3621,.0975;1.6703,-.9279,.7601;.1735,-1.1583,.3669;-1.4559,1.6335,1.7468;-2.2214,1.9969,2.2043;-1.3366,2.1899,.9295;-1.5014,-.8247,.6485;-1.5972,.0313,1.1209;-1.963,-1.5305,1.1611;1.6889,3.5792,.3344;2.3571,2.9437,-.0218;2.1064,4.4461,.3145;-2.1251,-.9802,-1.9165;-3.0631,-1.1624,-2.0326;1.9733,-.3267,-2.6943;-1.9885,-.8825,-.9401;1.3922,-.387,-1.2532; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3011 GEPOL Volume 1604.8095 GEPOL Surface-area 1233.9034 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05085595 1275.23382965 -2343.28468561 -4016.09232915 1672.80764355 -0.09106542 -2129.34100438 1061.29014842 2.00637027 70.000053363686 70.000053363686 140.000106727373 -70.156122248210 -6.266530452092 -76.422652700303 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3135 -530.3065 -530.2556 -530.2320 -530.2303 -530.0785 -530.0599 -530.0530 -530.0373 -529.8893 -529.8773 -529.8664 -529.7600 -529.7362 -30.5934 -30.4347 -30.3595 -30.2482 -30.1858 -30.1601 -30.0687 -29.8887 -29.7589 -29.7431 -29.6498 -29.4739 -29.3935 -29.3456 -16.3430 -16.2250 -16.1722 -16.0832 -16.0592 -16.0213 -15.9784 -15.8497 -15.7929 -15.7327 -15.7037 -15.6360 -15.5944 -15.5337 -13.4614 -13.3315 -13.1806 -12.9775 -12.5977 -12.5425 -12.4062 -12.2779 -12.1113 -11.9342 -11.8025 -11.6889 -11.5641 -11.1295 -10.1766 -10.1348 -10.1302 -10.1056 -10.0709 -10.0048 -9.9975 -9.9717 -9.8990 -9.8617 -9.8550 -9.8016 -9.7746 -9.6963 2.6357 3.5376 3.9994 4.2524 4.4692 4.6928 4.9934 5.4530 5.9248 6.4161 6.5089 6.6200 7.2626 7.4039 8.3500 8.4878 8.5404 8.6685 9.1007 9.2189 9.4113 9.5262 9.7097 9.7728 9.9004 10.0371 10.2391 10.3143 22.0582 22.3023 22.6045 22.7197 22.8653 23.0438 23.3992 23.5051 23.8678 24.0995 24.1651 24.6198 24.6364 24.9013 25.0489 25.1177 25.2266 25.3216 25.6233 25.8361 26.2267 26.4541 26.5475 26.8094 27.1744 27.2714 27.6275 27.7341 27.8843 28.0659 28.2631 28.6578 28.7977 29.1071 29.4006 29.6709 29.9719 30.0852 30.4372 30.8295 30.9795 31.0572 31.5456 31.6742 31.7075 31.8244 32.0765 32.3429 32.6453 32.7611 33.0249 33.0728 33.2691 33.4409 33.6628 33.7888 33.8598 34.2033 34.5987 35.3297 35.9589 37.0114 37.4296 37.8465 38.1653 38.7154 39.2845 39.8356 40.1632 40.8266 46.4997 47.3322 47.4732 47.9341 48.1523 48.1761 48.2406 48.2520 48.2692 48.3090 48.4444 48.4803 48.4934 48.5279 48.5373 48.5784 48.6031 48.6393 48.6434 48.6584 48.7137 48.7216 48.7715 48.8018 48.9077 48.9244 48.9867 49.0386 49.0632 49.0803 49.1642 49.2046 49.2504 49.3956 49.4223 49.8666 50.0588 50.4339 50.9258 51.3521 51.6694 52.4214 52.8377 53.0760 53.1333 53.2943 53.6147 53.8604 54.1312 54.2265 54.3358 54.8476 55.0796 55.3091 55.7486 56.1788 67.7759 68.2365 68.6483 68.9952 69.0809 69.2706 69.6632 69.7851 70.0182 70.1426 70.2312 71.3960 71.5798 73.4022 73.8907 74.1638 74.4033 74.6952 74.7695 74.8935 74.9480 75.0652 75.4088 75.5612 75.6550 75.8498 76.0157 76.2451 687.2861 688.5992 688.8396 689.6995 692.5319 693.1209 694.1889 694.9591 694.9708 695.4385 695.8809 696.4482 696.6976 697.3189 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898509 0.457652 0.455872 -0.946616 0.449970 -0.938526 0.456209 0.453108 0.450540 -0.915114 0.459299 -0.919964 0.453792 -0.940427 0.451762 0.454496 -0.915002 0.461811 0.459267 -0.900163 0.468057 0.466230 -0.953119 0.452630 0.454194 -0.951709 0.462933 0.463177 -0.900944 0.469236 0.471909 -0.942352 0.473348 0.468766 -0.900769 0.465419 0.467323 -0.902686 0.465826 0.468009 0.475463 0.469601 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8985 0.5423 0.5441 8.9466 0.5500 8.9385 0.5438 0.5469 0.5495 8.9151 0.5407 8.9200 0.5462 8.9404 0.5482 0.5455 8.9150 0.5382 0.5407 8.9002 0.5319 0.5338 8.9531 0.5474 0.5458 8.9517 0.5371 0.5368 8.9009 0.5308 0.5281 8.9424 0.5267 0.5312 8.9008 0.5346 0.5327 8.9027 0.5342 0.5320 0.5245 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 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8985 0.4577 0.4559 -0.9466 0.4500 -0.9385 0.4562 0.4531 0.4505 -0.9151 0.4593 -0.9200 0.4538 -0.9404 0.4518 0.4545 -0.9150 0.4618 0.4593 -0.9002 0.4681 0.4662 -0.9531 0.4526 0.4542 -0.9517 0.4629 0.4632 -0.9009 0.4692 0.4719 -0.9424 0.4733 0.4688 -0.9008 0.4654 0.4673 -0.9027 0.4658 0.4680 0.4755 0.4696 1.6903 0.8186 0.7988 1.5949 0.8208 1.6084 0.8148 0.8170 0.8180 1.6247 0.7728 1.6252 0.8182 1.6048 0.8181 0.8160 1.6293 0.8130 0.7732 1.6824 0.7660 0.8093 1.5887 0.8255 0.8150 1.6136 0.8097 0.8096 1.6898 0.7648 0.8033 1.6475 0.8002 0.8076 1.6789 0.8106 0.7665 1.6817 0.7686 0.7655 0.7957 0.8065 1.6903 0.8186 0.7988 1.5949 0.8208 1.6084 0.8148 0.8170 0.8180 1.6247 0.7728 1.6252 0.8182 1.6048 0.8181 0.8160 1.6293 0.8130 0.7732 1.6824 0.7660 0.8093 1.5887 0.8255 0.8150 1.6136 0.8097 0.8096 1.6898 0.7648 0.8033 1.6475 0.8002 0.8076 1.6789 0.8106 0.7665 1.6817 0.7686 0.7655 0.7957 0.8065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1318 0.1291 0.7641 0.6218 0.6604 0.1579 0.7374 0.6969 0.6883 0.1641 0.1244 0.6844 0.7011 0.1776 0.1165 0.7745 0.1593 0.6883 0.1295 0.6924 0.6927 0.1746 0.1251 0.1247 0.6539 0.7744 0.1722 0.7639 0.6315 0.1328 0.6618 0.6922 0.1884 0.1212 0.6717 0.6547 0.1767 0.1507 0.7629 0.6108 0.1516 0.6438 0.6317 0.1639 0.6303 0.7647 0.7664 0.6240 0 6 0 7 0 39 0 41 1 9 1 11 2 11 3 4 3 7 3 23 4 37 5 6 5 8 5 35 8 19 9 10 9 17 11 12 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 41 27 31 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018249123 -1067.934500321900 -0.49544 -0.08537 -0.58081 -0.55102 -0.19191 -0.74293 1.33484 0.16922 1.50406 1.77524 4.51231 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6188,.2335,-1.9941;-1.1801,-4.1355,-.7025;.3548,-2.7498,-1.3445;-.824,1.407,-2.5816;-1.4041,.6422,-2.4135;3.4268,1.6937,-.4856;2.8677,1.2083,-1.1244;.0718,1.0422,-2.4438;3.3564,1.1569,.3245;-1.6657,-4.6705,-.036;-2.4122,-5.0382,-.5188;-.3326,-3.1516,-1.8914;-.982,-2.4327,-2.0126;1.1301,2.1689,2.6904;1.3673,2.7834,1.9703;.2039,1.9359,2.4897;-2.6797,-2.942,1.7955;-2.3299,-3.5966,1.1467;-2.2054,-3.13,2.6113;2.673,.1595,1.7742;3.2339,-.1701,2.4828;2.0942,.8504,2.1806;-.9683,3.0796,-.4198;-.9404,2.4745,-1.1951;-.0374,3.3119,-.2454;1.0983,-1.3589,.0972;1.6701,-.9254,.7623;.1742,-1.1578,.3661;-1.455,1.632,1.7463;-2.2193,1.9959,2.2045;-1.3359,2.188,.9288;-1.5013,-.8248,.6474;-1.5967,.0307,1.1212;-1.9604,-1.5311,1.1613;1.6889,3.5811,.3337;2.3569,2.9446,-.0219;2.1072,4.4471,.3122;-2.1263,-.9811,-1.9171;-3.064,-1.1636,-2.0326;1.9747,-.3242,-2.6934;-1.9899,-.8816,-.9412;1.3935,-.3861,-1.253; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.3500057377 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 3.070e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6188,.2335,-1.9941;-1.1801,-4.1355,-.7025;.3548,-2.7498,-1.3445;-.824,1.407,-2.5816;-1.4041,.6422,-2.4135;3.4268,1.6937,-.4856;2.8677,1.2083,-1.1244;.0718,1.0422,-2.4438;3.3564,1.1569,.3245;-1.6657,-4.6705,-.036;-2.4122,-5.0382,-.5188;-.3326,-3.1516,-1.8914;-.982,-2.4327,-2.0126;1.1301,2.1689,2.6904;1.3673,2.7834,1.9703;.2039,1.9359,2.4897;-2.6797,-2.942,1.7955;-2.3299,-3.5966,1.1467;-2.2054,-3.13,2.6113;2.673,.1595,1.7742;3.2339,-.1701,2.4828;2.0942,.8504,2.1806;-.9683,3.0796,-.4198;-.9404,2.4745,-1.1951;-.0374,3.3119,-.2454;1.0983,-1.3589,.0972;1.6701,-.9254,.7623;.1742,-1.1578,.3661;-1.455,1.632,1.7463;-2.2193,1.9959,2.2045;-1.3359,2.188,.9288;-1.5013,-.8248,.6474;-1.5967,.0307,1.1212;-1.9604,-1.5311,1.1613;1.6889,3.5811,.3337;2.3569,2.9446,-.0219;2.1072,4.4471,.3122;-2.1263,-.9811,-1.9171;-3.064,-1.1636,-2.0326;1.9747,-.3242,-2.6934;-1.9899,-.8816,-.9412;1.3935,-.3861,-1.253; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3008 GEPOL Volume 1604.6210 GEPOL Surface-area 1233.6884 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05093017 1275.35000574 -2343.40093591 -4016.33139423 1672.93045832 -0.09092903 -2129.35100377 1061.30007360 2.00636093 70.000055508160 70.000055508160 140.000111016319 -70.157154418737 -6.266713332925 -76.423867751662 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3164 -530.3056 -530.2532 -530.2338 -530.2330 -530.0856 -530.0611 -530.0546 -530.0330 -529.8917 -529.8792 -529.8634 -529.7607 -529.7312 -30.5957 -30.4384 -30.3627 -30.2511 -30.1864 -30.1662 -30.0737 -29.8885 -29.7593 -29.7451 -29.6544 -29.4749 -29.3922 -29.3453 -16.3437 -16.2266 -16.1723 -16.0835 -16.0591 -16.0227 -15.9763 -15.8547 -15.7938 -15.7338 -15.6994 -15.6311 -15.5921 -15.5288 -13.4646 -13.3347 -13.1853 -12.9837 -12.5997 -12.5457 -12.4090 -12.2789 -12.1159 -11.9374 -11.8057 -11.6901 -11.5651 -11.1301 -10.1775 -10.1362 -10.1287 -10.1071 -10.0724 -10.0045 -9.9984 -9.9713 -9.8997 -9.8625 -9.8560 -9.8014 -9.7752 -9.6948 2.6367 3.5402 4.0018 4.2553 4.4723 4.6949 4.9992 5.4492 5.9274 6.4161 6.5114 6.6207 7.2690 7.4066 8.3524 8.4909 8.5383 8.6693 9.1087 9.2229 9.4176 9.5284 9.7163 9.7805 9.9074 10.0421 10.2460 10.3218 22.0548 22.2909 22.6036 22.7125 22.8606 23.0387 23.3967 23.5041 23.8625 24.0954 24.1628 24.6163 24.6371 24.9022 25.0481 25.1149 25.2273 25.3238 25.6237 25.8307 26.2265 26.4533 26.5464 26.8088 27.1772 27.2724 27.6274 27.7375 27.8930 28.0795 28.2724 28.6659 28.8006 29.1120 29.4032 29.6662 29.9717 30.0832 30.4402 30.8355 30.9805 31.0623 31.5519 31.6696 31.7120 31.8250 32.0770 32.3537 32.6510 32.7771 33.0306 33.0749 33.2689 33.4485 33.6669 33.7937 33.8668 34.2123 34.6036 35.3277 35.9569 37.0102 37.4386 37.8406 38.1492 38.6963 39.2854 39.8315 40.1645 40.8120 46.5056 47.3383 47.4714 47.9332 48.1486 48.1713 48.2361 48.2468 48.2647 48.3069 48.4414 48.4777 48.4921 48.5251 48.5333 48.5751 48.6030 48.6391 48.6420 48.6574 48.7111 48.7214 48.7695 48.8019 48.9094 48.9220 48.9879 49.0382 49.0639 49.0854 49.1559 49.2040 49.2465 49.3928 49.4181 49.8597 50.0553 50.4264 50.9260 51.3525 51.6624 52.4190 52.8285 53.0687 53.1376 53.2948 53.6134 53.8597 54.1264 54.2223 54.3348 54.8433 55.0812 55.3037 55.7483 56.1733 67.7806 68.2511 68.6713 69.0140 69.0999 69.2808 69.6790 69.8002 70.0247 70.1517 70.2565 71.3990 71.5791 73.4181 73.9040 74.1675 74.3908 74.7051 74.8118 74.9106 74.9697 75.0743 75.4117 75.5839 75.6703 75.8626 76.0264 76.2671 687.2918 688.6008 688.8399 689.7061 692.5368 693.1286 694.1881 694.9621 694.9853 695.4535 695.8980 696.4627 696.7104 697.3227 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898598 0.457779 0.455760 -0.946593 0.449876 -0.938367 0.456208 0.453111 0.450562 -0.915273 0.459207 -0.919603 0.453997 -0.940353 0.451844 0.454510 -0.915012 0.461767 0.459263 -0.900410 0.468000 0.466341 -0.953090 0.452724 0.454240 -0.951856 0.462785 0.463016 -0.901119 0.469160 0.472077 -0.942469 0.473323 0.468827 -0.900894 0.465496 0.467273 -0.902643 0.465903 0.468017 0.475477 0.469732 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8986 0.5422 0.5442 8.9466 0.5501 8.9384 0.5438 0.5469 0.5494 8.9153 0.5408 8.9196 0.5460 8.9404 0.5482 0.5455 8.9150 0.5382 0.5407 8.9004 0.5320 0.5337 8.9531 0.5473 0.5458 8.9519 0.5372 0.5370 8.9011 0.5308 0.5279 8.9425 0.5267 0.5312 8.9009 0.5345 0.5327 8.9026 0.5341 0.5320 0.5245 0.5303 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8986 0.4578 0.4558 -0.9466 0.4499 -0.9384 0.4562 0.4531 0.4506 -0.9153 0.4592 -0.9196 0.4540 -0.9404 0.4518 0.4545 -0.9150 0.4618 0.4593 -0.9004 0.4680 0.4663 -0.9531 0.4527 0.4542 -0.9519 0.4628 0.4630 -0.9011 0.4692 0.4721 -0.9425 0.4733 0.4688 -0.9009 0.4655 0.4673 -0.9026 0.4659 0.4680 0.4755 0.4697 1.6903 0.8186 0.7985 1.5950 0.8208 1.6087 0.8148 0.8170 0.8179 1.6246 0.7729 1.6257 0.8180 1.6051 0.8180 0.8160 1.6293 0.8130 0.7732 1.6821 0.7661 0.8092 1.5888 0.8254 0.8150 1.6130 0.8098 0.8098 1.6896 0.7648 0.8031 1.6474 0.8002 0.8075 1.6788 0.8105 0.7666 1.6818 0.7685 0.7655 0.7957 0.8063 1.6903 0.8186 0.7985 1.5950 0.8208 1.6087 0.8148 0.8170 0.8179 1.6246 0.7729 1.6257 0.8180 1.6051 0.8180 0.8160 1.6293 0.8130 0.7732 1.6821 0.7661 0.8092 1.5888 0.8254 0.8150 1.6130 0.8098 0.8098 1.6896 0.7648 0.8031 1.6474 0.8002 0.8075 1.6788 0.8105 0.7666 1.6818 0.7685 0.7655 0.7957 0.8063 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.1319 0.1295 0.7641 0.6213 0.6601 0.1581 0.7383 0.6971 0.6880 0.1642 0.1242 0.6843 0.7012 0.1778 0.1163 0.7746 0.1594 0.6879 0.1298 0.6922 0.6926 0.1751 0.1252 0.1247 0.6540 0.7744 0.1721 0.7639 0.6310 0.1331 0.6616 0.6922 0.1887 0.1212 0.6716 0.6549 0.1771 0.1507 0.7630 0.6103 0.1517 0.6437 0.6317 0.1638 0.6301 0.7647 0.7663 0.6241 0 6 0 7 0 39 0 41 1 9 1 11 2 11 3 4 3 7 3 23 4 37 5 6 5 8 5 35 8 19 9 10 9 17 11 12 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 41 27 31 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018251428 -1067.934576565258 -0.49728 -0.08552 -0.58280 -0.55195 -0.19013 -0.74208 1.33269 0.16605 1.49874 1.77103 4.50160 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6208,.2373,-1.9906;-1.1868,-4.1398,-.7081;.3443,-2.7563,-1.3541;-.8214,1.4057,-2.5767;-1.401,.6402,-2.4109;3.4291,1.6971,-.4812;2.867,1.2121,-1.1184;.0735,1.0371,-2.4366;3.3567,1.1602,.3286;-1.6686,-4.6752,-.0388;-2.4211,-5.0377,-.5155;-.3456,-3.1574,-1.8979;-.9948,-2.437,-2.0129;1.1322,2.1728,2.6856;1.3675,2.7861,1.9636;.2071,1.9371,2.4829;-2.6738,-2.9439,1.7951;-2.3235,-3.5993,1.1473;-2.2003,-3.1329,2.6096;2.6703,.162,1.779;3.2255,-.1703,2.4912;2.0936,.8575,2.1816;-.967,3.0765,-.4164;-.9393,2.4707,-1.191;-.0361,3.3113,-.2451;1.1019,-1.3534,.0974;1.6716,-.9188,.7644;.177,-1.1528,.364;-1.4525,1.6287,1.7447;-2.2147,1.9933,2.2049;-1.3327,2.1863,.9279;-1.5003,-.8258,.6453;-1.5957,.0293,1.1205;-1.9579,-1.5323,1.1603;1.6905,3.5849,.3301;2.3605,2.9476,-.0211;2.1087,4.4505,.3069;-2.1283,-.9829,-1.9189;-3.0658,-1.1655,-2.0346;1.9781,-.3192,-2.69;-1.9931,-.8843,-.9431;1.3967,-.3836,-1.25; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.4842138546 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 3.057e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6208,.2373,-1.9906;-1.1868,-4.1398,-.7081;.3443,-2.7563,-1.3541;-.8214,1.4057,-2.5767;-1.401,.6402,-2.4109;3.4291,1.6971,-.4812;2.867,1.2121,-1.1184;.0735,1.0371,-2.4366;3.3567,1.1602,.3286;-1.6686,-4.6752,-.0388;-2.4211,-5.0377,-.5155;-.3456,-3.1574,-1.8979;-.9948,-2.437,-2.0129;1.1322,2.1728,2.6856;1.3675,2.7861,1.9636;.2071,1.9371,2.4829;-2.6738,-2.9439,1.7951;-2.3235,-3.5993,1.1473;-2.2003,-3.1329,2.6096;2.6703,.162,1.779;3.2255,-.1703,2.4912;2.0936,.8575,2.1816;-.967,3.0765,-.4164;-.9393,2.4707,-1.191;-.0361,3.3113,-.2451;1.1019,-1.3534,.0974;1.6716,-.9188,.7644;.177,-1.1528,.364;-1.4525,1.6287,1.7447;-2.2147,1.9933,2.2049;-1.3327,2.1863,.9279;-1.5003,-.8258,.6453;-1.5957,.0293,1.1205;-1.9579,-1.5323,1.1603;1.6905,3.5849,.3301;2.3605,2.9476,-.0211;2.1087,4.4505,.3069;-2.1283,-.9829,-1.9189;-3.0658,-1.1655,-2.0346;1.9781,-.3192,-2.69;-1.9931,-.8843,-.9431;1.3967,-.3836,-1.25; 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 3005 GEPOL Volume 1604.3724 GEPOL Surface-area 1233.3661 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05097419 1275.48421385 -2343.53518804 -4016.57899476 1673.04380672 -0.09105790 -2129.35606221 1061.30508802 2.00635622 70.000055724251 70.000055724251 140.000111448502 -70.157845104715 -6.266978528594 -76.424823633309 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3146 -530.2988 -530.2463 -530.2387 -530.2318 -530.0912 -530.0570 -530.0509 -530.0279 -529.8978 -529.8842 -529.8567 -529.7628 -529.7315 -30.5978 -30.4428 -30.3645 -30.2532 -30.1866 -30.1719 -30.0777 -29.8874 -29.7601 -29.7473 -29.6573 -29.4753 -29.3892 -29.3434 -16.3422 -16.2272 -16.1695 -16.0822 -16.0565 -16.0229 -15.9712 -15.8560 -15.7920 -15.7354 -15.6944 -15.6242 -15.5872 -15.5207 -13.4689 -13.3386 -13.1924 -12.9875 -12.5993 -12.5509 -12.4141 -12.2835 -12.1224 -11.9407 -11.8104 -11.6900 -11.5705 -11.1337 -10.1762 -10.1368 -10.1250 -10.1074 -10.0738 -10.0051 -9.9971 -9.9709 -9.9009 -9.8645 -9.8563 -9.7975 -9.7751 -9.6947 2.6368 3.5408 4.0069 4.2599 4.4754 4.6966 5.0037 5.4422 5.9328 6.4172 6.5187 6.6207 7.2742 7.4141 8.3582 8.4991 8.5352 8.6755 9.1193 9.2355 9.4296 9.5356 9.7278 9.7929 9.9221 10.0517 10.2568 10.3357 22.0549 22.2712 22.5990 22.6982 22.8564 23.0326 23.3999 23.5043 23.8605 24.0921 24.1719 24.6090 24.6447 24.9055 25.0423 25.1082 25.2278 25.3216 25.6207 25.8206 26.2319 26.4475 26.5466 26.8145 27.1856 27.2717 27.6303 27.7429 27.9050 28.0986 28.2830 28.6724 28.8057 29.1036 29.3971 29.6523 29.9626 30.0870 30.4436 30.8483 30.9918 31.0838 31.5634 31.6704 31.7231 31.8340 32.0925 32.3719 32.6680 32.7921 33.0435 33.0908 33.2764 33.4602 33.6735 33.7995 33.8791 34.2297 34.6104 35.3275 35.9530 37.0121 37.4555 37.8435 38.1452 38.7103 39.2851 39.8350 40.1892 40.8202 46.5158 47.3554 47.4760 47.9316 48.1440 48.1678 48.2285 48.2399 48.2629 48.3040 48.4381 48.4779 48.4925 48.5233 48.5298 48.5719 48.6043 48.6396 48.6412 48.6585 48.7083 48.7227 48.7705 48.8029 48.9106 48.9234 48.9918 49.0375 49.0650 49.0933 49.1494 49.2042 49.2467 49.3903 49.4162 49.8499 50.0439 50.4050 50.9266 51.3439 51.6478 52.4147 52.8163 53.0590 53.1396 53.2928 53.6040 53.8520 54.1273 54.2078 54.3262 54.8447 55.0859 55.3005 55.7395 56.1710 67.7878 68.2839 68.6898 69.0633 69.1402 69.3038 69.7142 69.8243 70.0519 70.1687 70.3042 71.4188 71.5928 73.4428 73.9213 74.1891 74.3972 74.7207 74.8562 74.9283 74.9978 75.0978 75.4065 75.6074 75.6947 75.8883 76.0663 76.3166 687.3078 688.6073 688.8468 689.7262 692.5606 693.1618 694.2025 694.9783 695.0201 695.4823 695.9349 696.4966 696.7457 697.3306 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898744 0.457933 0.455380 -0.946714 0.449760 -0.938060 0.456249 0.453150 0.450493 -0.915448 0.459109 -0.918918 0.454306 -0.940268 0.451962 0.454545 -0.915007 0.461640 0.459203 -0.900901 0.467874 0.466548 -0.953094 0.452935 0.454357 -0.952126 0.462620 0.462769 -0.901435 0.469054 0.472374 -0.942634 0.473314 0.468795 -0.901043 0.465599 0.467259 -0.902381 0.466051 0.468030 0.475518 0.469945 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8987 0.5421 0.5446 8.9467 0.5502 8.9381 0.5438 0.5468 0.5495 8.9154 0.5409 8.9189 0.5457 8.9403 0.5480 0.5455 8.9150 0.5384 0.5408 8.9009 0.5321 0.5335 8.9531 0.5471 0.5456 8.9521 0.5374 0.5372 8.9014 0.5309 0.5276 8.9426 0.5267 0.5312 8.9010 0.5344 0.5327 8.9024 0.5339 0.5320 0.5245 0.5301 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8987 0.4579 0.4554 -0.9467 0.4498 -0.9381 0.4562 0.4532 0.4505 -0.9154 0.4591 -0.9189 0.4543 -0.9403 0.4520 0.4545 -0.9150 0.4616 0.4592 -0.9009 0.4679 0.4665 -0.9531 0.4529 0.4544 -0.9521 0.4626 0.4628 -0.9014 0.4691 0.4724 -0.9426 0.4733 0.4688 -0.9010 0.4656 0.4673 -0.9024 0.4661 0.4680 0.4755 0.4699 1.6903 0.8184 0.7982 1.5951 0.8208 1.6093 0.8147 0.8170 0.8179 1.6244 0.7730 1.6265 0.8178 1.6055 0.8179 0.8160 1.6292 0.8132 0.7732 1.6814 0.7663 0.8090 1.5890 0.8253 0.8149 1.6119 0.8100 0.8101 1.6892 0.7649 0.8027 1.6472 0.8002 0.8075 1.6787 0.8104 0.7666 1.6824 0.7683 0.7655 0.7957 0.8061 1.6903 0.8184 0.7982 1.5951 0.8208 1.6093 0.8147 0.8170 0.8179 1.6244 0.7730 1.6265 0.8178 1.6055 0.8179 0.8160 1.6292 0.8132 0.7732 1.6814 0.7663 0.8090 1.5890 0.8253 0.8149 1.6119 0.8100 0.8101 1.6892 0.7649 0.8027 1.6472 0.8002 0.8075 1.6787 0.8104 0.7666 1.6824 0.7683 0.7655 0.7957 0.8061 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1321 0.1304 0.7641 0.6201 0.6595 0.1586 0.7401 0.6975 0.6871 0.1646 0.1240 0.6841 0.7015 0.1782 0.1161 0.7747 0.1596 0.6869 0.1307 0.6917 0.6923 0.1761 0.1256 0.1251 0.6539 0.7745 0.1720 0.7640 0.6297 0.1337 0.6610 0.6921 0.1894 0.1211 0.6712 0.6551 0.1783 0.1508 0.7630 0.6091 0.1520 0.6434 0.6318 0.1638 0.6295 0.7648 0.7662 0.6242 0 6 0 7 0 39 0 41 1 9 1 11 2 11 3 4 3 7 3 23 4 37 5 6 5 8 5 35 8 19 9 10 9 17 11 12 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 41 27 31 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018259328 -1067.934599714001 -0.50733 -0.08683 -0.59416 -0.55204 -0.18603 -0.73807 1.33892 0.15985 1.49877 1.77316 4.50701 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6222,.2402,-1.9879;-1.1908,-4.1426,-.7089;.3383,-2.7607,-1.3598;-.8197,1.4043,-2.574;-1.3991,.6384,-2.4088;3.4296,1.6999,-.4784;2.8693,1.2129,-1.1157;.0754,1.0359,-2.4332;3.3586,1.1628,.3313;-1.6726,-4.6778,-.0392;-2.4258,-5.0397,-.5153;-.3542,-3.1614,-1.9003;-1.0008,-2.4385,-2.0171;1.1338,2.1752,2.6828;1.3684,2.7894,1.9611;.2081,1.9403,2.4811;-2.6706,-2.9446,1.796;-2.3246,-3.6001,1.1461;-2.1944,-3.1361,2.609;2.6691,.1637,1.7812;3.2219,-.1689,2.495;2.0904,.8589,2.1823;-.9664,3.0752,-.4149;-.9384,2.4699,-1.19;-.0357,3.3108,-.2437;1.1042,-1.3508,.0972;1.6719,-.9151,.7655;.1785,-1.1533,.3633;-1.45,1.627,1.7444;-2.2122,1.9915,2.2049;-1.3308,2.184,.9267;-1.4992,-.8265,.6439;-1.5942,.0286,1.1194;-1.9556,-1.5332,1.1595;1.6911,3.5875,.3287;2.3601,2.9495,-.0235;2.11,4.4529,.3044;-2.1299,-.9853,-1.92;-3.0678,-1.1666,-2.0348;1.9797,-.3162,-2.6875;-1.9939,-.8847,-.9445;1.398,-.381,-1.2471; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.5082404681 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 3.052e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6222,.2402,-1.9879;-1.1908,-4.1426,-.7089;.3383,-2.7607,-1.3598;-.8197,1.4043,-2.574;-1.3991,.6384,-2.4088;3.4296,1.6999,-.4784;2.8693,1.2129,-1.1157;.0754,1.0359,-2.4332;3.3586,1.1628,.3313;-1.6726,-4.6778,-.0392;-2.4258,-5.0397,-.5153;-.3542,-3.1614,-1.9003;-1.0008,-2.4385,-2.0171;1.1338,2.1752,2.6828;1.3684,2.7894,1.9611;.2081,1.9403,2.4811;-2.6706,-2.9446,1.796;-2.3246,-3.6001,1.1461;-2.1944,-3.1361,2.609;2.6691,.1637,1.7812;3.2219,-.1689,2.495;2.0904,.8589,2.1823;-.9664,3.0752,-.4149;-.9384,2.4699,-1.19;-.0357,3.3108,-.2437;1.1042,-1.3508,.0972;1.6719,-.9151,.7655;.1785,-1.1533,.3633;-1.45,1.627,1.7444;-2.2122,1.9915,2.2049;-1.3308,2.184,.9267;-1.4992,-.8265,.6439;-1.5942,.0286,1.1194;-1.9556,-1.5332,1.1595;1.6911,3.5875,.3287;2.3601,2.9495,-.0235;2.11,4.4529,.3044;-2.1299,-.9853,-1.92;-3.0678,-1.1666,-2.0348;1.9797,-.3162,-2.6875;-1.9939,-.8847,-.9445;1.398,-.381,-1.2471; 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 3006 GEPOL Volume 1604.3264 GEPOL Surface-area 1233.3074 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1068.05100320 1275.50824047 -2343.55924367 -4016.63319776 1673.07395409 -0.09098227 -2129.35391091 1061.30290771 2.00635831 70.000056114458 70.000056114458 140.000112228917 -70.157571764918 -6.267078904487 -76.424650669405 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3127 -530.2969 -530.2431 -530.2405 -530.2307 -530.0940 -530.0537 -530.0487 -530.0272 -529.9001 -529.8844 -529.8558 -529.7641 -529.7329 -30.5971 -30.4423 -30.3629 -30.2516 -30.1857 -30.1700 -30.0759 -29.8857 -29.7594 -29.7460 -29.6546 -29.4735 -29.3875 -29.3414 -16.3407 -16.2271 -16.1676 -16.0817 -16.0556 -16.0205 -15.9685 -15.8527 -15.7901 -15.7357 -15.6945 -15.6248 -15.5870 -15.5202 -13.4706 -13.3385 -13.1928 -12.9902 -12.5982 -12.5520 -12.4140 -12.2840 -12.1224 -11.9381 -11.8108 -11.6903 -11.5687 -11.1329 -10.1748 -10.1361 -10.1244 -10.1065 -10.0717 -10.0031 -9.9955 -9.9682 -9.8993 -9.8645 -9.8551 -9.7968 -9.7755 -9.6946 2.6368 3.5413 4.0082 4.2612 4.4759 4.6963 5.0013 5.4366 5.9331 6.4165 6.5209 6.6181 7.2775 7.4160 8.3590 8.5020 8.5326 8.6789 9.1247 9.2410 9.4341 9.5389 9.7323 9.7968 9.9308 10.0533 10.2603 10.3402 22.0518 22.2614 22.6008 22.6978 22.8567 23.0327 23.3972 23.5043 23.8557 24.0893 24.1742 24.6035 24.6467 24.9019 25.0371 25.1035 25.2234 25.3179 25.6150 25.8121 26.2318 26.4437 26.5409 26.8112 27.1844 27.2687 27.6285 27.7445 27.9028 28.1029 28.2868 28.6732 28.8032 29.0966 29.3949 29.6424 29.9589 30.0818 30.4439 30.8553 30.9962 31.0879 31.5687 31.6719 31.7310 31.8338 32.0970 32.3854 32.6751 32.8048 33.0448 33.0971 33.2752 33.4639 33.6763 33.7998 33.8846 34.2335 34.6169 35.3229 35.9550 37.0050 37.4651 37.8444 38.1327 38.7070 39.2870 39.8361 40.1964 40.8165 46.5229 47.3657 47.4780 47.9324 48.1434 48.1686 48.2283 48.2426 48.2628 48.3044 48.4387 48.4783 48.4940 48.5233 48.5298 48.5730 48.6055 48.6414 48.6426 48.6600 48.7092 48.7233 48.7714 48.8026 48.9116 48.9265 48.9925 49.0376 49.0663 49.0948 49.1459 49.2029 49.2464 49.3900 49.4149 49.8392 50.0414 50.3925 50.9259 51.3387 51.6369 52.4142 52.8095 53.0522 53.1377 53.2889 53.6010 53.8478 54.1194 54.1986 54.3233 54.8469 55.0832 55.2907 55.7356 56.1719 67.7838 68.2900 68.6889 69.0477 69.1498 69.3009 69.7223 69.8225 70.0592 70.1637 70.3117 71.4249 71.6003 73.4514 73.9426 74.2002 74.3810 74.7268 74.8854 74.9500 75.0152 75.1071 75.4013 75.6286 75.7065 75.9031 76.0816 76.3250 687.3137 688.6038 688.8457 689.7313 692.5619 693.1759 694.2039 694.9842 695.0284 695.4934 695.9492 696.5147 696.7596 697.3340 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898884 0.458052 0.455168 -0.946830 0.449699 -0.937941 0.456318 0.453248 0.450483 -0.915598 0.459069 -0.918559 0.454588 -0.940353 0.452040 0.454613 -0.915005 0.461568 0.459210 -0.901221 0.467752 0.466723 -0.953082 0.453073 0.454401 -0.952370 0.462544 0.462693 -0.901573 0.469027 0.472502 -0.942725 0.473283 0.468761 -0.901147 0.465705 0.467278 -0.902244 0.466151 0.468013 0.475523 0.470046 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8989 0.5419 0.5448 8.9468 0.5503 8.9379 0.5437 0.5468 0.5495 8.9156 0.5409 8.9186 0.5454 8.9404 0.5480 0.5454 8.9150 0.5384 0.5408 8.9012 0.5322 0.5333 8.9531 0.5469 0.5456 8.9524 0.5375 0.5373 8.9016 0.5310 0.5275 8.9427 0.5267 0.5312 8.9011 0.5343 0.5327 8.9022 0.5338 0.5320 0.5245 0.5300 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8989 0.4581 0.4552 -0.9468 0.4497 -0.9379 0.4563 0.4532 0.4505 -0.9156 0.4591 -0.9186 0.4546 -0.9404 0.4520 0.4546 -0.9150 0.4616 0.4592 -0.9012 0.4678 0.4667 -0.9531 0.4531 0.4544 -0.9524 0.4625 0.4627 -0.9016 0.4690 0.4725 -0.9427 0.4733 0.4688 -0.9011 0.4657 0.4673 -0.9022 0.4662 0.4680 0.4755 0.4700 1.6903 0.8183 0.7980 1.5950 0.8208 1.6094 0.8146 0.8169 0.8179 1.6243 0.7730 1.6269 0.8176 1.6056 0.8179 0.8159 1.6292 0.8132 0.7732 1.6810 0.7664 0.8088 1.5891 0.8251 0.8148 1.6112 0.8101 0.8102 1.6892 0.7649 0.8025 1.6471 0.8002 0.8075 1.6787 0.8103 0.7666 1.6828 0.7683 0.7655 0.7957 0.8060 1.6903 0.8183 0.7980 1.5950 0.8208 1.6094 0.8146 0.8169 0.8179 1.6243 0.7730 1.6269 0.8176 1.6056 0.8179 0.8159 1.6292 0.8132 0.7732 1.6810 0.7664 0.8088 1.5891 0.8251 0.8148 1.6112 0.8101 0.8102 1.6892 0.7649 0.8025 1.6471 0.8002 0.8075 1.6787 0.8103 0.7666 1.6828 0.7683 0.7655 0.7957 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1323 0.1309 0.7641 0.6193 0.6592 0.1588 0.7411 0.6977 0.6865 0.1648 0.1238 0.6839 0.7017 0.1784 0.1159 0.7747 0.1598 0.6862 0.1313 0.6914 0.6919 0.1766 0.1259 0.1254 0.6538 0.7745 0.1720 0.7641 0.6289 0.1341 0.6607 0.6920 0.1899 0.1212 0.6710 0.6552 0.1791 0.1508 0.7631 0.6085 0.1522 0.6433 0.6318 0.1637 0.6292 0.7647 0.7661 0.6242 0 6 0 7 0 39 0 41 1 9 1 11 2 11 3 4 3 7 3 23 4 37 5 6 5 8 5 35 8 19 9 10 9 17 11 12 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 41 27 31 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018261037 -1067.934614478692 -0.50799 -0.08842 -0.59640 -0.55265 -0.18447 -0.73712 1.33251 0.15586 1.48837 1.76473 4.48559 Orca 5.0.4 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 1 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 1 2 2 2 2 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6222,.2402,-1.9879;-1.1908,-4.1426,-.7089;.3383,-2.7607,-1.3598;-.8197,1.4043,-2.574;-1.3991,.6384,-2.4088;3.4296,1.6999,-.4784;2.8693,1.2129,-1.1157;.0754,1.0359,-2.4332;3.3586,1.1628,.3313;-1.6726,-4.6778,-.0392;-2.4258,-5.0397,-.5153;-.3542,-3.1614,-1.9003;-1.0008,-2.4385,-2.0171;1.1338,2.1752,2.6828;1.3684,2.7894,1.9611;.2081,1.9403,2.4811;-2.6706,-2.9446,1.796;-2.3246,-3.6001,1.1461;-2.1944,-3.1361,2.609;2.6691,.1637,1.7812;3.2219,-.1689,2.495;2.0904,.8589,2.1823;-.9664,3.0752,-.4149;-.9384,2.4699,-1.19;-.0357,3.3108,-.2437;1.1042,-1.3508,.0972;1.6719,-.9151,.7655;.1785,-1.1533,.3633;-1.45,1.627,1.7444;-2.2122,1.9915,2.2049;-1.3308,2.184,.9267;-1.4992,-.8265,.6439;-1.5942,.0286,1.1194;-1.9556,-1.5332,1.1595;1.6911,3.5875,.3287;2.3601,2.9495,-.0235;2.11,4.4529,.3044;-2.1299,-.9853,-1.92;-3.0678,-1.1666,-2.0348;1.9797,-.3162,-2.6875;-1.9939,-.8847,-.9445;1.398,-.381,-1.2471; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 994 RIJ-ON(X) (HFX calculated with O(N)) on functions 994 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 266 ENuc 1275.5082404681 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 3.052e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 223.99160000000003 AuxInfo=1/0/N:1;10;12;4;6;14;17;20;23;26;29;32;35;38/rA:42nOHHOHOHHHOHOHOHHOHHOHHOHHOHHOHHOHHOHHOHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;s14;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s1;s38;s1;/rC:1.6222,.2402,-1.9879;-1.1908,-4.1426,-.7089;.3383,-2.7607,-1.3598;-.8197,1.4043,-2.574;-1.3991,.6384,-2.4088;3.4296,1.6999,-.4784;2.8693,1.2129,-1.1157;.0754,1.0359,-2.4332;3.3586,1.1628,.3313;-1.6726,-4.6778,-.0392;-2.4258,-5.0397,-.5153;-.3542,-3.1614,-1.9003;-1.0008,-2.4385,-2.0171;1.1338,2.1752,2.6828;1.3684,2.7894,1.9611;.2081,1.9403,2.4811;-2.6706,-2.9446,1.796;-2.3246,-3.6001,1.1461;-2.1944,-3.1361,2.609;2.6691,.1637,1.7812;3.2219,-.1689,2.495;2.0904,.8589,2.1823;-.9664,3.0752,-.4149;-.9384,2.4699,-1.19;-.0357,3.3108,-.2437;1.1042,-1.3508,.0972;1.6719,-.9151,.7655;.1785,-1.1533,.3633;-1.45,1.627,1.7444;-2.2122,1.9915,2.2049;-1.3308,2.184,.9267;-1.4992,-.8265,.6439;-1.5942,.0286,1.1194;-1.9556,-1.5332,1.1595;1.6911,3.5875,.3287;2.3601,2.9495,-.0235;2.11,4.4529,.3044;-2.1299,-.9853,-1.92;-3.0678,-1.1666,-2.0348;1.9797,-.3162,-2.6875;-1.9939,-.8847,-.9445;1.398,-.381,-1.2471; 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 3006 GEPOL Volume 1604.3264 GEPOL Surface-area 1233.3074 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1068.05101563 1275.50824047 -2343.55925610 -4016.63402118 1673.07476508 -0.09098165 -2129.35487672 1061.30386110 2.00635742 70.000056113309 70.000056113309 140.000112226619 -70.157597045021 -6.267079893177 -76.424676938198 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3145 -530.2990 -530.2436 -530.2410 -530.2316 -530.0945 -530.0557 -530.0497 -530.0275 -529.8998 -529.8846 -529.8560 -529.7649 -529.7330 -30.5975 -30.4428 -30.3636 -30.2521 -30.1861 -30.1706 -30.0764 -29.8860 -29.7597 -29.7464 -29.6551 -29.4738 -29.3877 -29.3418 -16.3411 -16.2274 -16.1679 -16.0823 -16.0560 -16.0211 -15.9688 -15.8532 -15.7907 -15.7362 -15.6948 -15.6250 -15.5874 -15.5204 -13.4708 -13.3388 -13.1931 -12.9905 -12.5984 -12.5523 -12.4143 -12.2843 -12.1228 -11.9384 -11.8109 -11.6905 -11.5690 -11.1332 -10.1752 -10.1365 -10.1245 -10.1068 -10.0721 -10.0036 -9.9958 -9.9685 -9.8997 -9.8647 -9.8552 -9.7968 -9.7758 -9.6948 2.6365 3.5410 4.0079 4.2610 4.4756 4.6960 5.0008 5.4366 5.9329 6.4164 6.5206 6.6178 7.2772 7.4158 8.3588 8.5018 8.5324 8.6786 9.1244 9.2408 9.4339 9.5387 9.7320 9.7965 9.9305 10.0531 10.2601 10.3399 22.0517 22.2612 22.6006 22.6977 22.8564 23.0325 23.3970 23.5041 23.8555 24.0891 24.1739 24.6033 24.6464 24.9016 25.0368 25.1032 25.2231 25.3175 25.6147 25.8120 26.2316 26.4435 26.5406 26.8109 27.1841 27.2683 27.6282 27.7442 27.9026 28.1027 28.2864 28.6728 28.8030 29.0963 29.3946 29.6422 29.9587 30.0815 30.4435 30.8550 30.9959 31.0875 31.5683 31.6716 31.7307 31.8334 32.0966 32.3851 32.6747 32.8045 33.0443 33.0968 33.2749 33.4636 33.6760 33.7994 33.8842 34.2332 34.6166 35.3227 35.9548 37.0047 37.4649 37.8442 38.1326 38.7068 39.2868 39.8358 40.1962 40.8162 46.5226 47.3654 47.4777 47.9321 48.1430 48.1682 48.2280 48.2421 48.2624 48.3041 48.4384 48.4780 48.4937 48.5228 48.5295 48.5726 48.6053 48.6412 48.6423 48.6597 48.7088 48.7230 48.7711 48.8023 48.9114 48.9261 48.9924 49.0374 49.0659 49.0947 49.1455 49.2027 49.2461 49.3896 49.4147 49.8390 50.0413 50.3924 50.9255 51.3385 51.6367 52.4139 52.8092 53.0519 53.1375 53.2886 53.6007 53.8476 54.1190 54.1983 54.3230 54.8465 55.0828 55.2905 55.7354 56.1717 67.7834 68.2897 68.6886 69.0473 69.1494 69.3006 69.7219 69.8221 70.0590 70.1632 70.3115 71.4246 71.6003 73.4512 73.9421 74.1999 74.3807 74.7266 74.8851 74.9497 75.0149 75.1068 75.4010 75.6283 75.7061 75.9027 76.0816 76.3247 687.3132 688.6028 688.8450 689.7304 692.5614 693.1746 694.2032 694.9834 695.0282 695.4928 695.9488 696.5140 696.7588 697.3336 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H -0.898921 0.458057 0.455150 -0.946835 0.449697 -0.937928 0.456320 0.453256 0.450477 -0.915609 0.459074 -0.918546 0.454604 -0.940360 0.452045 0.454620 -0.915032 0.461589 0.459209 -0.901237 0.467745 0.466738 -0.953094 0.453083 0.454414 -0.952376 0.462539 0.462699 -0.901609 0.469039 0.472517 -0.942728 0.473286 0.468763 -0.901162 0.465715 0.467283 -0.902250 0.466161 0.468024 0.475525 0.470057 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O H H O H O H H H O H O H O H H O H H O H H O H H O H H O H H O H H O H H O H H H H 8.8989 0.5419 0.5449 8.9468 0.5503 8.9379 0.5437 0.5467 0.5495 8.9156 0.5409 8.9185 0.5454 8.9404 0.5480 0.5454 8.9150 0.5384 0.5408 8.9012 0.5323 0.5333 8.9531 0.5469 0.5456 8.9524 0.5375 0.5373 8.9016 0.5310 0.5275 8.9427 0.5267 0.5312 8.9012 0.5343 0.5327 8.9023 0.5338 0.5320 0.5245 0.5299 8.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 1.0000 -0.8989 0.4581 0.4551 -0.9468 0.4497 -0.9379 0.4563 0.4533 0.4505 -0.9156 0.4591 -0.9185 0.4546 -0.9404 0.4520 0.4546 -0.9150 0.4616 0.4592 -0.9012 0.4677 0.4667 -0.9531 0.4531 0.4544 -0.9524 0.4625 0.4627 -0.9016 0.4690 0.4725 -0.9427 0.4733 0.4688 -0.9012 0.4657 0.4673 -0.9023 0.4662 0.4680 0.4755 0.4701 1.6902 0.8183 0.7980 1.5950 0.8208 1.6095 0.8146 0.8169 0.8179 1.6243 0.7730 1.6269 0.8176 1.6056 0.8179 0.8159 1.6292 0.8132 0.7732 1.6810 0.7664 0.8088 1.5891 0.8251 0.8148 1.6112 0.8101 0.8102 1.6891 0.7649 0.8025 1.6471 0.8002 0.8075 1.6787 0.8102 0.7666 1.6828 0.7683 0.7655 0.7957 0.8060 1.6902 0.8183 0.7980 1.5950 0.8208 1.6095 0.8146 0.8169 0.8179 1.6243 0.7730 1.6269 0.8176 1.6056 0.8179 0.8159 1.6292 0.8132 0.7732 1.6810 0.7664 0.8088 1.5891 0.8251 0.8148 1.6112 0.8101 0.8102 1.6891 0.7649 0.8025 1.6471 0.8002 0.8075 1.6787 0.8102 0.7666 1.6828 0.7683 0.7655 0.7957 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1323 0.1310 0.7641 0.6193 0.6592 0.1588 0.7412 0.6977 0.6865 0.1648 0.1237 0.6839 0.7018 0.1784 0.1159 0.7747 0.1598 0.6861 0.1313 0.6914 0.6919 0.1767 0.1259 0.1255 0.6538 0.7745 0.1720 0.7641 0.6289 0.1341 0.6607 0.6920 0.1899 0.1212 0.6710 0.6552 0.1791 0.1508 0.7630 0.6084 0.1522 0.6433 0.6318 0.1637 0.6292 0.7647 0.7661 0.6242 0 6 0 7 0 39 0 41 1 9 1 11 2 11 3 4 3 7 3 23 4 37 5 6 5 8 5 35 8 19 9 10 9 17 11 12 12 37 13 14 13 15 13 21 14 34 15 28 16 17 16 18 16 33 19 20 19 21 19 26 22 23 22 24 22 30 24 34 25 26 25 27 25 41 27 31 28 29 28 30 28 32 31 32 31 33 31 40 34 35 34 36 37 38 37 40 -0.018261037 -1067.934626909089 -0.50799 -0.08844 -0.59643 -0.55265 -0.18445 -0.73709 1.33251 0.15567 1.48818 1.76457 4.48519