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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:.5611,.4565,4.0227;-4.1759,.6541,.7789;2.0643,-1.0317,.1576;2.1492,2.5021,-2.2592;2.5424,3.2884,-2.645;-.3581,-1.7624,3.0392;.0225,-.9424,3.4699;2.4253,2.4714,-1.3012;-.0661,-2.5114,3.5654;-3.4393,.0457,.6746;-3.3633,-.4624,1.5319;2.9479,-.7104,-.1252;3.6027,-1.3276,.2087;-3.0713,-1.2508,2.8882;-2.1353,-1.4941,3.026;-.4296,.169,.2858;.228,-.5221,-3.284;-.1375,.4266,-2.93;1.2668,-.4954,-3.1317;2.652,-.2241,-2.8318;2.8821,-.4902,-1.9191;2.722,.7483,-2.8328;-.9151,1.0225,.2275;-1.8537,.7991,.4061;-.1831,-1.2635,-2.7674;-.8876,-2.389,-1.737;-1.8633,-2.1798,-1.6238;-.8339,-3.2953,-2.0535;.5721,2.3155,2.0254;.2679,3.199,2.2488;-.0741,1.944,1.3778;.3942,-1.3607,.4644;-.0417,-1.925,-.2043;.1374,-1.6617,1.3637;2.8338,2.155,.2355;3.0427,1.2101,.2765;2.1504,2.307,.9061;-.4288,1.6645,-2.3948;-.6789,1.5549,-1.4529;.4213,2.16,-2.3971;-3.3655,-1.7856,-1.3508;-3.4952,-1.1114,-.6524;1.3367,.5396,4.5814;-3.9233,-1.5426,-2.0923;.5971,1.1832,3.3655;-3.6087,-1.9967,3.1622; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1466.6486547934 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.472e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.223 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:.5611,.4565,4.0227;-4.1759,.6541,.7789;2.0643,-1.0317,.1576;2.1492,2.5021,-2.2592;2.5424,3.2884,-2.645;-.3581,-1.7624,3.0392;.0225,-.9424,3.4699;2.4253,2.4714,-1.3012;-.0661,-2.5114,3.5654;-3.4393,.0457,.6746;-3.3633,-.4624,1.5319;2.9479,-.7104,-.1252;3.6027,-1.3276,.2087;-3.0713,-1.2508,2.8882;-2.1353,-1.4941,3.026;-.4296,.169,.2858;.228,-.5221,-3.284;-.1375,.4266,-2.93;1.2668,-.4954,-3.1317;2.652,-.2241,-2.8318;2.8821,-.4902,-1.9191;2.722,.7483,-2.8328;-.9151,1.0225,.2275;-1.8537,.7991,.4061;-.1831,-1.2635,-2.7674;-.8876,-2.389,-1.737;-1.8633,-2.1798,-1.6238;-.8339,-3.2953,-2.0535;.5721,2.3155,2.0254;.2679,3.199,2.2488;-.0741,1.944,1.3778;.3942,-1.3607,.4644;-.0417,-1.925,-.2043;.1374,-1.6617,1.3637;2.8338,2.155,.2355;3.0427,1.2101,.2765;2.1504,2.307,.9061;-.4288,1.6645,-2.3948;-.6789,1.5549,-1.4529;.4213,2.16,-2.3971;-3.3655,-1.7856,-1.3508;-3.4952,-1.1114,-.6524;1.3367,.5396,4.5814;-3.9233,-1.5426,-2.0923;.5971,1.1832,3.3655;-3.6087,-1.9967,3.1622; -1144.68318157 1466.64865479 -2611.33183636 -4485.72965889 1874.39782253 -2282.27181332 1137.58863175 2.00623648 75.000096002181 75.000096002181 150.000192004362 -75.209161893090 -6.721345781051 -81.930507674140 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -534.1744 -534.0719 -533.9261 -533.8398 -533.8135 -533.7235 -533.6705 -533.5923 -533.5071 -533.4148 -533.3066 -533.2485 -533.2036 -533.1523 -532.7506 -34.7481 -34.1854 -34.0100 -33.9219 -33.8346 -33.7605 -33.5774 -33.3807 -33.3168 -33.1957 -33.1777 -33.1365 -33.0560 -32.8702 -32.5264 -20.3831 -20.1165 -20.0163 -19.8903 -19.8305 -19.7982 -19.7591 -19.7061 -19.5425 -19.4209 -19.3951 -19.2831 -19.2671 -19.1301 -18.9941 -18.7061 -17.0641 -16.8725 -16.7137 -16.4002 -16.3020 -16.0303 -15.6764 -15.5200 -15.3524 -15.1433 -15.0868 -14.9754 -14.8048 -14.6146 -14.2331 -13.9519 -13.7842 -13.6894 -13.6231 -13.5542 -13.4696 -13.3892 -13.3612 -13.2675 -13.1500 -13.0867 -13.0598 -12.9823 -12.6254 -0.8857 0.1101 0.1268 0.5242 0.6541 1.0631 1.3484 1.5470 1.6138 2.0389 2.6229 2.8912 3.0385 3.8496 4.3144 4.4028 4.5892 4.9314 5.2272 5.5580 5.6749 5.9629 6.0693 6.1889 6.2962 6.4021 6.7073 6.8958 7.1149 7.2594 7.4572 17.3824 17.9664 18.2377 18.7308 19.0981 19.7247 19.8924 20.0279 20.2063 20.4017 20.5512 20.5880 20.8556 21.0161 21.1168 21.5006 21.5775 21.8569 21.9460 22.0345 22.3618 22.6600 22.9173 23.1017 23.2173 23.3271 23.4036 23.5245 23.5878 23.7696 24.0929 24.2969 24.4889 24.7165 24.9925 25.2992 25.8316 26.1800 26.5762 26.7473 26.8439 26.9962 27.2472 27.4074 27.5662 27.7778 28.2106 28.3256 28.4949 28.6507 28.8592 28.9227 29.2091 29.2831 29.6019 29.6789 29.7974 30.2150 30.2806 30.5091 30.7908 30.8773 31.1661 31.1778 31.7370 31.9719 32.0537 33.1993 34.0887 34.4725 34.9628 35.2432 35.3904 35.6613 36.1126 36.7036 43.2751 43.5947 44.0642 44.1709 44.4469 44.6169 44.6895 44.7063 44.7472 44.7668 44.8324 44.9359 44.9588 45.0189 45.0606 45.1291 45.1859 45.2271 45.2396 45.2796 45.3101 45.3242 45.3570 45.3891 45.4145 45.4732 45.5322 45.5769 45.6483 45.6750 45.7401 45.7900 45.9647 46.0562 46.1161 46.1672 46.3874 47.0654 47.1911 47.4340 47.6634 47.8884 48.1277 48.5750 49.0067 49.0380 49.3882 49.6858 50.3276 50.5509 50.5809 50.7585 50.8271 50.8948 51.0201 51.3380 51.6539 51.7600 52.2970 64.6601 65.1108 65.3327 65.4532 65.8635 66.0144 66.2595 66.4418 66.7229 66.8582 66.8995 67.3660 67.5917 68.5319 69.6760 70.0304 70.3075 70.5412 70.7109 70.8939 70.9702 71.5015 71.6689 71.7879 72.7024 73.4072 73.6992 73.8429 74.0430 74.4395 77.2533 683.6990 684.7302 685.9266 687.0628 687.6708 689.1330 690.0420 691.5472 691.8344 692.1803 692.4265 692.6934 692.7573 693.5373 695.3249 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.878347 0.448946 0.469280 -0.895269 0.446706 -0.889203 0.485071 0.470891 0.444992 -0.890535 0.484156 -0.877746 0.444649 -0.873049 0.464921 0.455720 -0.892537 0.493595 0.494180 -0.883956 0.460305 0.458900 -0.924873 0.467409 0.485128 -0.894449 0.485960 0.453556 -0.877928 0.446698 0.472411 -0.922026 0.466722 0.471123 -0.887000 0.446839 0.447411 -0.898336 0.464291 0.469089 -0.876332 0.468531 0.440582 0.444374 0.467095 0.442051 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 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 H 8.8783 0.5511 0.5307 8.8953 0.5533 8.8892 0.5149 0.5291 0.5550 8.8905 0.5158 8.8777 0.5554 8.8730 0.5351 0.5443 8.8925 0.5064 0.5058 8.8840 0.5397 0.5411 8.9249 0.5326 0.5149 8.8944 0.5140 0.5464 8.8779 0.5533 0.5276 8.9220 0.5333 0.5289 8.8870 0.5532 0.5526 8.8983 0.5357 0.5309 8.8763 0.5315 0.5594 0.5556 0.5329 0.5579 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 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8783 0.4489 0.4693 -0.8953 0.4467 -0.8892 0.4851 0.4709 0.4450 -0.8905 0.4842 -0.8777 0.4446 -0.8730 0.4649 0.4557 -0.8925 0.4936 0.4942 -0.8840 0.4603 0.4589 -0.9249 0.4674 0.4851 -0.8944 0.4860 0.4536 -0.8779 0.4467 0.4724 -0.9220 0.4667 0.4711 -0.8870 0.4468 0.4474 -0.8983 0.4643 0.4691 -0.8763 0.4685 0.4406 0.4444 0.4671 0.4421 1.6626 0.7816 0.7990 1.6793 0.7844 1.6931 0.7872 0.8036 0.7849 1.6955 0.7886 1.6911 0.7855 1.6687 0.8032 0.8153 1.6817 0.7749 0.7791 1.6907 0.8091 0.8068 1.6643 0.8054 0.7927 1.6968 0.7880 0.7777 1.6983 0.7836 0.7957 1.6684 0.8013 0.8015 1.6616 0.8128 0.8166 1.6787 0.8055 0.8035 1.6697 0.8009 0.7889 0.7857 0.8032 0.7877 1.6626 0.7816 0.7990 1.6793 0.7844 1.6931 0.7872 0.8036 0.7849 1.6955 0.7886 1.6911 0.7855 1.6687 0.8032 0.8153 1.6817 0.7749 0.7791 1.6907 0.8091 0.8068 1.6643 0.8054 0.7927 1.6968 0.7880 0.7777 1.6983 0.7836 0.7957 1.6684 0.8013 0.8015 1.6616 0.8128 0.8166 1.6787 0.8055 0.8035 1.6697 0.8009 0.7889 0.7857 0.8032 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1858 0.7872 0.6615 0.7792 0.6548 0.1396 0.7811 0.6116 0.1087 0.1400 0.5981 0.7821 0.1291 0.1460 0.1879 0.6012 0.1403 0.1357 0.1839 0.7828 0.1278 0.6718 0.7858 0.6543 0.1563 0.4812 0.5144 0.6206 0.2915 0.2628 0.6795 0.6973 0.6625 0.1545 0.1335 0.1660 0.5892 0.7751 0.1272 0.1949 0.7812 0.6374 0.1035 0.1399 0.6692 0.6503 0.7199 0.7124 0.6693 0.6608 0.6623 0.7840 0 6 0 42 0 44 1 9 2 11 2 31 3 4 3 7 3 21 3 39 5 6 5 8 5 14 5 33 7 34 9 10 9 23 9 41 10 13 11 12 11 20 13 14 13 45 15 22 15 31 16 17 16 18 16 24 17 37 18 19 19 20 19 21 22 23 22 30 22 38 24 25 25 26 25 27 25 32 26 40 28 29 28 30 28 36 28 44 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020143992 -1144.558204596911 -0.92781 -0.06258 -0.99039 -1.16155 -0.13052 -1.29207 2.94122 -1.08801 1.85321 2.46672 6.26990 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:.5611,.4567,4.0215;-4.1762,.6536,.7795;2.0633,-1.0327,.1563;2.1516,2.5008,-2.2597;2.5435,3.2884,-2.6442;-.3573,-1.7619,3.0407;.0228,-.9421,3.4714;2.4204,2.4729,-1.2996;-.0656,-2.5108,3.5671;-3.4398,.0451,.6755;-3.3641,-.4629,1.5328;2.9474,-.7107,-.1248;3.6019,-1.3281,.2092;-3.0716,-1.2513,2.8887;-2.1357,-1.4943,3.0267;-.4294,.1698,.2867;.2273,-.5222,-3.2846;-.138,.4257,-2.9286;1.2665,-.4946,-3.1358;2.6517,-.2251,-2.8334;2.8806,-.4917,-1.9207;2.722,.7472,-2.8338;-.9149,1.0232,.2285;-1.8537,.7995,.4055;-.1817,-1.2647,-2.7676;-.8876,-2.3893,-1.738;-1.8632,-2.1793,-1.6256;-.8338,-3.2958,-2.0543;.5719,2.3174,2.0251;.2682,3.2006,2.2497;-.0746,1.9458,1.3778;.3944,-1.3606,.4648;-.0411,-1.9246,-.2041;.1373,-1.6623,1.3637;2.8341,2.1551,.2355;3.0424,1.2101,.2769;2.1511,2.308,.9064;-.4281,1.664,-2.3938;-.6783,1.5548,-1.4519;.4221,2.1591,-2.3961;-3.3649,-1.7853,-1.3513;-3.4941,-1.1105,-.6533;1.3338,.5407,4.5826;-3.9235,-1.5416,-2.092;.5997,1.1827,3.3644;-3.6075,-1.9988,3.1592; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1466.5631791942 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.472e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.202 sec Total time needed 0.238 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:.5611,.4567,4.0215;-4.1762,.6536,.7795;2.0633,-1.0327,.1563;2.1516,2.5008,-2.2597;2.5435,3.2884,-2.6442;-.3573,-1.7619,3.0407;.0228,-.9421,3.4714;2.4204,2.4729,-1.2996;-.0656,-2.5108,3.5671;-3.4398,.0451,.6755;-3.3641,-.4629,1.5328;2.9474,-.7107,-.1248;3.6019,-1.3281,.2092;-3.0716,-1.2513,2.8887;-2.1357,-1.4943,3.0267;-.4294,.1698,.2867;.2273,-.5222,-3.2846;-.138,.4257,-2.9286;1.2665,-.4946,-3.1358;2.6517,-.2251,-2.8334;2.8806,-.4917,-1.9207;2.722,.7472,-2.8338;-.9149,1.0232,.2285;-1.8537,.7995,.4055;-.1817,-1.2647,-2.7676;-.8876,-2.3893,-1.738;-1.8632,-2.1793,-1.6256;-.8338,-3.2958,-2.0543;.5719,2.3174,2.0251;.2682,3.2006,2.2497;-.0746,1.9458,1.3778;.3944,-1.3606,.4648;-.0411,-1.9246,-.2041;.1373,-1.6623,1.3637;2.8341,2.1551,.2355;3.0424,1.2101,.2769;2.1511,2.308,.9064;-.4281,1.664,-2.3938;-.6783,1.5548,-1.4519;.4221,2.1591,-2.3961;-3.3649,-1.7853,-1.3513;-3.4941,-1.1105,-.6533;1.3338,.5407,4.5826;-3.9235,-1.5416,-2.092;.5997,1.1827,3.3644;-3.6075,-1.9988,3.1592; -1144.68313765 1466.56317919 -2611.24631684 -4485.55441935 1874.30810251 -2282.27827370 1137.59513604 2.00623069 75.000097452779 75.000097452779 150.000194905558 -75.209957034472 -6.721355437295 -81.931312471767 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -534.1757 -534.0716 -533.9197 -533.8388 -533.8179 -533.7193 -533.6644 -533.5977 -533.5096 -533.4171 -533.3081 -533.2531 -533.2043 -533.1509 -532.7499 -34.7497 -34.1865 -34.0104 -33.9232 -33.8352 -33.7599 -33.5773 -33.3839 -33.3192 -33.1994 -33.1789 -33.1409 -33.0610 -32.8721 -32.5253 -20.3856 -20.1172 -20.0179 -19.8914 -19.8326 -19.8004 -19.7613 -19.7043 -19.5411 -19.4240 -19.3989 -19.2879 -19.2703 -19.1291 -18.9939 -18.7062 -17.0646 -16.8725 -16.7136 -16.4001 -16.3019 -16.0291 -15.6773 -15.5211 -15.3508 -15.1455 -15.0870 -14.9793 -14.8062 -14.6154 -14.2326 -13.9525 -13.7831 -13.6903 -13.6259 -13.5553 -13.4679 -13.3904 -13.3619 -13.2704 -13.1528 -13.0885 -13.0597 -12.9828 -12.6252 -0.8857 0.1120 0.1279 0.5245 0.6564 1.0646 1.3501 1.5484 1.6182 2.0382 2.6217 2.8888 3.0404 3.8493 4.3117 4.4040 4.5890 4.9320 5.2280 5.5561 5.6718 5.9584 6.0694 6.1889 6.2938 6.4040 6.7110 6.8924 7.1175 7.2571 7.4561 17.3776 17.9678 18.2365 18.7308 19.0971 19.7251 19.8910 20.0282 20.2110 20.4012 20.5542 20.5885 20.8561 21.0159 21.1133 21.5000 21.5791 21.8588 21.9425 22.0372 22.3597 22.6615 22.9152 23.1045 23.2245 23.3253 23.4038 23.5352 23.5923 23.7768 24.0917 24.2970 24.4904 24.7170 24.9909 25.2972 25.8290 26.1799 26.5748 26.7467 26.8359 26.9886 27.2489 27.4086 27.5639 27.7770 28.2042 28.3259 28.4958 28.6528 28.8540 28.9191 29.2100 29.2833 29.6021 29.6782 29.7953 30.2104 30.2798 30.5079 30.7939 30.8815 31.1633 31.1736 31.7383 31.9709 32.0531 33.1992 34.0805 34.4763 34.9581 35.2355 35.3938 35.6602 36.1069 36.7005 43.2755 43.5921 44.0627 44.1694 44.4473 44.6186 44.6887 44.7075 44.7453 44.7642 44.8346 44.9354 44.9591 45.0197 45.0595 45.1309 45.1865 45.2280 45.2392 45.2798 45.3084 45.3223 45.3559 45.3863 45.4134 45.4711 45.5280 45.5724 45.6447 45.6717 45.7438 45.7908 45.9583 46.0573 46.1135 46.1684 46.3839 47.0622 47.1905 47.4323 47.6615 47.8859 48.1280 48.5724 49.0074 49.0439 49.3861 49.6845 50.3310 50.5503 50.5826 50.7613 50.8295 50.8996 51.0283 51.3420 51.6553 51.7596 52.3018 64.6577 65.1137 65.3337 65.4556 65.8661 66.0183 66.2652 66.4550 66.7281 66.8687 66.9046 67.3575 67.5781 68.5167 69.6718 70.0306 70.3075 70.5520 70.7054 70.8939 70.9561 71.5036 71.6597 71.7876 72.6947 73.3991 73.7146 73.8622 74.0569 74.4459 77.2536 683.7021 684.7293 685.9236 687.0630 687.6684 689.1334 690.0405 691.5440 691.8280 692.1829 692.4237 692.6923 692.7541 693.5292 695.3221 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.878481 0.448920 0.469236 -0.895189 0.446753 -0.889242 0.485182 0.470736 0.444882 -0.890586 0.484175 -0.877769 0.444578 -0.872911 0.464853 0.455788 -0.892609 0.493551 0.494311 -0.884035 0.460185 0.459144 -0.924812 0.467417 0.485151 -0.894484 0.485971 0.453572 -0.877972 0.446678 0.472480 -0.921883 0.466655 0.471171 -0.886874 0.446905 0.447296 -0.898266 0.464256 0.468883 -0.876214 0.468442 0.440671 0.444338 0.467125 0.442020 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 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 H 8.8785 0.5511 0.5308 8.8952 0.5532 8.8892 0.5148 0.5293 0.5551 8.8906 0.5158 8.8778 0.5554 8.8729 0.5351 0.5442 8.8926 0.5064 0.5057 8.8840 0.5398 0.5409 8.9248 0.5326 0.5148 8.8945 0.5140 0.5464 8.8780 0.5533 0.5275 8.9219 0.5333 0.5288 8.8869 0.5531 0.5527 8.8983 0.5357 0.5311 8.8762 0.5316 0.5593 0.5557 0.5329 0.5580 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 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8785 0.4489 0.4692 -0.8952 0.4468 -0.8892 0.4852 0.4707 0.4449 -0.8906 0.4842 -0.8778 0.4446 -0.8729 0.4649 0.4558 -0.8926 0.4936 0.4943 -0.8840 0.4602 0.4591 -0.9248 0.4674 0.4852 -0.8945 0.4860 0.4536 -0.8780 0.4467 0.4725 -0.9219 0.4667 0.4712 -0.8869 0.4469 0.4473 -0.8983 0.4643 0.4689 -0.8762 0.4684 0.4407 0.4443 0.4671 0.4420 1.6624 0.7817 0.7991 1.6794 0.7844 1.6930 0.7870 0.8038 0.7850 1.6954 0.7886 1.6909 0.7855 1.6689 0.8033 0.8152 1.6817 0.7749 0.7790 1.6907 0.8092 0.8066 1.6644 0.8054 0.7927 1.6967 0.7879 0.7777 1.6982 0.7836 0.7956 1.6686 0.8014 0.8014 1.6619 0.8127 0.8167 1.6786 0.8055 0.8037 1.6699 0.8010 0.7888 0.7857 0.8032 0.7877 1.6624 0.7817 0.7991 1.6794 0.7844 1.6930 0.7870 0.8038 0.7850 1.6954 0.7886 1.6909 0.7855 1.6689 0.8033 0.8152 1.6817 0.7749 0.7790 1.6907 0.8092 0.8066 1.6644 0.8054 0.7927 1.6967 0.7879 0.7777 1.6982 0.7836 0.7956 1.6686 0.8014 0.8014 1.6619 0.8127 0.8167 1.6786 0.8055 0.8037 1.6699 0.8010 0.7888 0.7857 0.8032 0.7877 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1856 0.7872 0.6616 0.7792 0.6547 0.1397 0.7810 0.6116 0.1087 0.1401 0.5981 0.7822 0.1290 0.1459 0.1881 0.6012 0.1401 0.1357 0.1839 0.7828 0.1277 0.6720 0.7858 0.6544 0.1561 0.4813 0.5144 0.6204 0.2914 0.2628 0.6797 0.6971 0.6626 0.1543 0.1336 0.1661 0.5892 0.7751 0.1271 0.1949 0.7812 0.6374 0.1035 0.1397 0.6694 0.6504 0.7199 0.7125 0.6693 0.6609 0.6624 0.7841 0 6 0 42 0 44 1 9 2 11 2 31 3 4 3 7 3 21 3 39 5 6 5 8 5 14 5 33 7 34 9 10 9 23 9 41 10 13 11 12 11 20 13 14 13 45 15 22 15 31 16 17 16 18 16 24 17 37 18 19 19 20 19 21 22 23 22 30 22 38 24 25 25 26 25 27 25 32 26 40 28 29 28 30 28 36 28 44 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020141105 -1144.558207361642 -0.93491 -0.06154 -0.99645 -1.15893 -0.13102 -1.28996 2.94044 -1.08777 1.85267 2.46764 6.27225 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 45 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 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 2 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:.5611,.4567,4.0215;-4.1762,.6536,.7795;2.0633,-1.0327,.1563;2.1516,2.5008,-2.2597;2.5435,3.2884,-2.6442;-.3573,-1.7619,3.0407;.0228,-.9421,3.4714;2.4204,2.4729,-1.2996;-.0656,-2.5108,3.5671;-3.4398,.0451,.6755;-3.3641,-.4629,1.5328;2.9474,-.7107,-.1248;3.6019,-1.3281,.2092;-3.0716,-1.2513,2.8887;-2.1357,-1.4943,3.0267;-.4294,.1698,.2867;.2273,-.5222,-3.2846;-.138,.4257,-2.9286;1.2665,-.4946,-3.1358;2.6517,-.2251,-2.8334;2.8806,-.4917,-1.9207;2.722,.7472,-2.8338;-.9149,1.0232,.2285;-1.8537,.7995,.4055;-.1817,-1.2647,-2.7676;-.8876,-2.3893,-1.738;-1.8632,-2.1793,-1.6256;-.8338,-3.2958,-2.0543;.5719,2.3174,2.0251;.2682,3.2006,2.2497;-.0746,1.9458,1.3778;.3944,-1.3606,.4648;-.0411,-1.9246,-.2041;.1373,-1.6623,1.3637;2.8341,2.1551,.2355;3.0424,1.2101,.2769;2.1511,2.308,.9064;-.4281,1.664,-2.3938;-.6783,1.5548,-1.4519;.4221,2.1591,-2.3961;-3.3649,-1.7853,-1.3513;-3.4941,-1.1105,-.6533;1.3338,.5407,4.5826;-3.9235,-1.5416,-2.092;.5997,1.1827,3.3644;-3.6075,-1.9988,3.1592; 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 1076 RIJ-ON(X) (HFX calculated with O(N)) on functions 1076 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 150 Dim 287 ENuc 1466.5631791942 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.472e-02 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.240 sec Total time needed 0.276 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 239.99100000000004 AuxInfo=1/0/N:17;1;10;12;4;6;14;23;20;26;29;32;35;38;41/CRV:1.3;;;;;;;;;;;;;;/rA:46nOHHOHOHHHOHOHOHHO3HHOHHOHHOHHOHHOHHOHHOHHOHHHHH/rB:;;;s4;;s6;s4;s6;s2;s10;s3;s12;;s14;;;s17;s17;;s20;s20;s16;s23;s17;;s26;s26;;s29;s29;;s32;s32;;s35;s35;;s38;s38;;s41;s1;s41;s1;s14;/rC:.5611,.4567,4.0215;-4.1762,.6536,.7795;2.0633,-1.0327,.1563;2.1516,2.5008,-2.2597;2.5435,3.2884,-2.6442;-.3573,-1.7619,3.0407;.0228,-.9421,3.4714;2.4204,2.4729,-1.2996;-.0656,-2.5108,3.5671;-3.4398,.0451,.6755;-3.3641,-.4629,1.5328;2.9474,-.7107,-.1248;3.6019,-1.3281,.2092;-3.0716,-1.2513,2.8887;-2.1357,-1.4943,3.0267;-.4294,.1698,.2867;.2273,-.5222,-3.2846;-.138,.4257,-2.9286;1.2665,-.4946,-3.1358;2.6517,-.2251,-2.8334;2.8806,-.4917,-1.9207;2.722,.7472,-2.8338;-.9149,1.0232,.2285;-1.8537,.7995,.4055;-.1817,-1.2647,-2.7676;-.8876,-2.3893,-1.738;-1.8632,-2.1793,-1.6256;-.8338,-3.2958,-2.0543;.5719,2.3174,2.0251;.2682,3.2006,2.2497;-.0746,1.9458,1.3778;.3944,-1.3606,.4648;-.0411,-1.9246,-.2041;.1373,-1.6623,1.3637;2.8341,2.1551,.2355;3.0424,1.2101,.2769;2.1511,2.308,.9064;-.4281,1.664,-2.3938;-.6783,1.5548,-1.4519;.4221,2.1591,-2.3961;-3.3649,-1.7853,-1.3513;-3.4941,-1.1105,-.6533;1.3338,.5407,4.5826;-3.9235,-1.5416,-2.092;.5997,1.1827,3.3644;-3.6075,-1.9988,3.1592; -1144.68311972 1466.56317919 -2611.24629891 -4485.55335406 1874.30705515 -2282.27710815 1137.59398843 2.00623169 75.000097453253 75.000097453253 150.000194906506 -75.209924195674 -6.721354289053 -81.931278484726 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -534.1757 -534.0719 -533.9206 -533.8378 -533.8162 -533.7204 -533.6657 -533.5966 -533.5106 -533.4134 -533.3025 -533.2524 -533.2027 -533.1505 -532.7506 -34.7497 -34.1863 -34.0104 -33.9229 -33.8352 -33.7599 -33.5772 -33.3837 -33.3189 -33.1989 -33.1786 -33.1403 -33.0601 -32.8719 -32.5254 -20.3855 -20.1171 -20.0179 -19.8912 -19.8324 -19.8003 -19.7613 -19.7045 -19.5411 -19.4233 -19.3983 -19.2872 -19.2700 -19.1290 -18.9936 -18.7064 -17.0645 -16.8722 -16.7134 -16.3999 -16.3018 -16.0289 -15.6772 -15.5208 -15.3506 -15.1451 -15.0867 -14.9791 -14.8058 -14.6151 -14.2325 -13.9525 -13.7830 -13.6900 -13.6255 -13.5552 -13.4681 -13.3906 -13.3619 -13.2692 -13.1510 -13.0882 -13.0594 -12.9825 -12.6254 -0.8856 0.1121 0.1280 0.5245 0.6565 1.0646 1.3503 1.5486 1.6185 2.0383 2.6218 2.8889 3.0403 3.8494 4.3118 4.4043 4.5891 4.9321 5.2282 5.5562 5.6719 5.9586 6.0696 6.1890 6.2939 6.4040 6.7113 6.8925 7.1178 7.2572 7.4562 17.3777 17.9679 18.2366 18.7309 19.0972 19.7252 19.8911 20.0284 20.2110 20.4012 20.5543 20.5886 20.8562 21.0159 21.1134 21.5001 21.5793 21.8590 21.9425 22.0375 22.3599 22.6616 22.9155 23.1046 23.2248 23.3259 23.4038 23.5355 23.5925 23.7771 24.0918 24.2971 24.4909 24.7171 24.9909 25.2972 25.8291 26.1799 26.5748 26.7468 26.8360 26.9887 27.2490 27.4087 27.5641 27.7771 28.2043 28.3259 28.4959 28.6531 28.8542 28.9192 29.2103 29.2835 29.6026 29.6782 29.7957 30.2106 30.2799 30.5080 30.7941 30.8817 31.1635 31.1738 31.7387 31.9712 32.0533 33.1995 34.0807 34.4766 34.9582 35.2356 35.3939 35.6603 36.1070 36.7008 43.2755 43.5924 44.0628 44.1694 44.4473 44.6187 44.6890 44.7076 44.7454 44.7643 44.8346 44.9356 44.9592 45.0198 45.0597 45.1309 45.1866 45.2281 45.2393 45.2798 45.3083 45.3224 45.3562 45.3867 45.4134 45.4715 45.5287 45.5737 45.6449 45.6728 45.7439 45.7909 45.9585 46.0579 46.1137 46.1685 46.3838 47.0624 47.1910 47.4323 47.6617 47.8863 48.1282 48.5727 49.0076 49.0442 49.3864 49.6846 50.3312 50.5505 50.5827 50.7616 50.8295 50.8998 51.0284 51.3421 51.6553 51.7596 52.3020 64.6579 65.1141 65.3338 65.4557 65.8663 66.0184 66.2651 66.4554 66.7283 66.8688 66.9048 67.3576 67.5783 68.5170 69.6719 70.0311 70.3080 70.5523 70.7054 70.8941 70.9560 71.5040 71.6599 71.7876 72.6950 73.3991 73.7148 73.8623 74.0572 74.4459 77.2538 683.7032 684.7294 685.9239 687.0637 687.6696 689.1331 690.0413 691.5448 691.8288 692.1839 692.4248 692.6925 692.7543 693.5300 695.3223 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 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 H -0.878405 0.448915 0.469241 -0.895183 0.446751 -0.889263 0.485178 0.470735 0.444887 -0.890575 0.484166 -0.877790 0.444586 -0.872863 0.464837 0.455780 -0.892614 0.493549 0.494310 -0.884011 0.460178 0.459134 -0.924797 0.467411 0.485152 -0.894487 0.485973 0.453573 -0.877991 0.446685 0.472483 -0.921857 0.466648 0.471163 -0.886882 0.446908 0.447301 -0.898260 0.464252 0.468882 -0.876229 0.468446 0.440641 0.444344 0.467100 0.442000 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 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 H 8.8784 0.5511 0.5308 8.8952 0.5532 8.8893 0.5148 0.5293 0.5551 8.8906 0.5158 8.8778 0.5554 8.8729 0.5352 0.5442 8.8926 0.5065 0.5057 8.8840 0.5398 0.5409 8.9248 0.5326 0.5148 8.8945 0.5140 0.5464 8.8780 0.5533 0.5275 8.9219 0.5334 0.5288 8.8869 0.5531 0.5527 8.8983 0.5357 0.5311 8.8762 0.5316 0.5594 0.5557 0.5329 0.5580 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 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8784 0.4489 0.4692 -0.8952 0.4468 -0.8893 0.4852 0.4707 0.4449 -0.8906 0.4842 -0.8778 0.4446 -0.8729 0.4648 0.4558 -0.8926 0.4935 0.4943 -0.8840 0.4602 0.4591 -0.9248 0.4674 0.4852 -0.8945 0.4860 0.4536 -0.8780 0.4467 0.4725 -0.9219 0.4666 0.4712 -0.8869 0.4469 0.4473 -0.8983 0.4643 0.4689 -0.8762 0.4684 0.4406 0.4443 0.4671 0.4420 1.6624 0.7817 0.7991 1.6794 0.7844 1.6929 0.7870 0.8038 0.7850 1.6954 0.7886 1.6909 0.7855 1.6689 0.8033 0.8153 1.6817 0.7749 0.7790 1.6907 0.8092 0.8066 1.6644 0.8054 0.7927 1.6967 0.7879 0.7777 1.6981 0.7836 0.7956 1.6686 0.8014 0.8014 1.6618 0.8127 0.8167 1.6786 0.8055 0.8037 1.6699 0.8010 0.7888 0.7857 0.8032 0.7877 1.6624 0.7817 0.7991 1.6794 0.7844 1.6929 0.7870 0.8038 0.7850 1.6954 0.7886 1.6909 0.7855 1.6689 0.8033 0.8153 1.6817 0.7749 0.7790 1.6907 0.8092 0.8066 1.6644 0.8054 0.7927 1.6967 0.7879 0.7777 1.6981 0.7836 0.7956 1.6686 0.8014 0.8014 1.6618 0.8127 0.8167 1.6786 0.8055 0.8037 1.6699 0.8010 0.7888 0.7857 0.8032 0.7877 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1856 0.7872 0.6617 0.7792 0.6547 0.1397 0.7810 0.6116 0.1087 0.1401 0.5981 0.7822 0.1290 0.1459 0.1881 0.6012 0.1401 0.1357 0.1839 0.7828 0.1277 0.6720 0.7859 0.6544 0.1561 0.4813 0.5144 0.6204 0.2914 0.2628 0.6797 0.6972 0.6626 0.1543 0.1336 0.1661 0.5892 0.7751 0.1271 0.1949 0.7812 0.6374 0.1035 0.1397 0.6694 0.6504 0.7199 0.7125 0.6693 0.6609 0.6624 0.7841 0 6 0 42 0 44 1 9 2 11 2 31 3 4 3 7 3 21 3 39 5 6 5 8 5 14 5 33 7 34 9 10 9 23 9 41 10 13 11 12 11 20 13 14 13 45 15 22 15 31 16 17 16 18 16 24 17 37 18 19 19 20 19 21 22 23 22 30 22 38 24 25 25 26 25 27 25 32 26 40 28 29 28 30 28 36 28 44 31 32 31 33 34 35 34 36 37 38 37 39 40 41 40 43 -0.020141105 -1144.558189428267 -0.93491 -0.06158 -0.99649 -1.15893 -0.13101 -1.28994 2.94044 -1.08777 1.85267 2.46766 6.27229