Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.3524,-1.7742,-.3438;.0288,-1.9291,-1.686;.4113,-2.9742,.3246;1.5974,-1.1127,-.2356;-.7154,-.9291,.298;-.52,-.5727,1.2611;-1.1831,-.2113,-.2742;-.902,3.472,-.4893;.1483,2.9245,-2.8;2.3978,-1.5604,1.9488;-1.9212,.7648,-1.1158;-1.2923,1.3536,-1.5804;-.147,-.0468,2.5574;.1754,.868,2.4399;-2.3196,.1787,-1.795;.6244,-.5886,2.8265;-.0709,2.5946,-1.927;.7742,2.2725,-1.5022;-1.2769,3.5293,.4075;-2.0262,2.9262,.3854;2.0003,-1.7425,2.8061;1.5778,-2.5968,2.6778;.6934,2.4862,1.8363;1.0308,3.1267,2.4659;-.0755,2.9163,1.3773;-2.5787,-1.2428,-2.8227;-1.7206,-1.6594,-2.6737;-3.2183,-1.8495,-2.4444;1.9786,1.7396,-.5749;1.9895,.774,-.567;1.7296,2.0027,.3276; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1082.3016922728 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 1.948e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.043 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.3524,-1.7742,-.3438;.0288,-1.9291,-1.686;.4113,-2.9742,.3246;1.5974,-1.1127,-.2356;-.7154,-.9291,.298;-.52,-.5727,1.2611;-1.1831,-.2113,-.2742;-.902,3.472,-.4893;.1483,2.9245,-2.8;2.3978,-1.5604,1.9488;-1.9212,.7648,-1.1158;-1.2923,1.3536,-1.5804;-.147,-.0468,2.5574;.1754,.868,2.4399;-2.3196,.1787,-1.795;.6244,-.5886,2.8265;-.0709,2.5946,-1.927;.7742,2.2725,-1.5022;-1.2769,3.5293,.4075;-2.0262,2.9262,.3854;2.0003,-1.7425,2.8061;1.5778,-2.5968,2.6778;.6934,2.4862,1.8363;1.0308,3.1267,2.4659;-.0755,2.9163,1.3773;-2.5787,-1.2428,-2.8227;-1.7206,-1.6594,-2.6737;-3.2183,-1.8495,-2.4444;1.9786,1.7396,-.5749;1.9895,.774,-.567;1.7296,2.0027,.3276; -1010.55645597 1082.30169227 -2092.85814825 -3557.20906823 1464.35091998 -2014.98319433 1004.42673836 2.00610270 61.000019929635 61.000019929635 122.000039859270 -64.260694196211 -5.529789313330 -69.790483509541 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7878 -681.6632 -681.3235 -531.0929 -531.0749 -530.8886 -530.8260 -530.8212 -530.8086 -530.6250 -530.5097 -530.4744 -192.2398 -35.6173 -34.3967 -34.2107 -31.4944 -31.2257 -31.0156 -30.8660 -30.8434 -30.6784 -30.4086 -30.2900 -30.1193 -17.7210 -17.5176 -17.1394 -17.0282 -16.7608 -16.5948 -16.5379 -16.4798 -16.4595 -16.4087 -15.8758 -15.2110 -14.9897 -13.9912 -13.5491 -13.4416 -13.0648 -12.9622 -12.8083 -12.7086 -12.5731 -12.4743 -12.1691 -12.0784 -11.7883 -11.7159 -11.4340 -11.2243 -10.9107 -10.7958 -10.6731 -10.5915 -10.5680 -10.3986 -10.3465 -10.2150 2.2020 3.1223 3.2392 3.5176 4.1808 4.6598 5.4886 5.7866 5.8694 6.1574 6.8779 7.3455 7.5813 7.9107 8.3129 8.3749 8.8306 9.0490 9.0956 9.4091 10.1575 10.8546 11.6207 13.1554 14.2686 15.1013 20.8326 22.2327 22.4442 22.6288 22.9022 23.0044 23.1808 23.6484 23.7219 24.0705 24.4700 24.9160 25.0114 25.1503 25.6045 26.1359 26.4317 26.6812 26.7755 27.1269 27.2087 27.6852 27.7706 28.5547 28.9903 29.1321 29.5843 29.7890 30.0858 30.2815 30.4952 30.8476 31.0875 31.1992 31.5910 31.9242 32.2986 32.3764 32.7119 33.1551 33.2644 33.4308 33.6867 34.0751 34.1058 34.2994 34.6620 35.1812 35.4343 35.6078 36.3424 36.6662 36.8212 37.2340 37.9107 38.0771 38.3114 39.1016 40.4783 40.5335 41.7455 42.2407 45.0870 45.8992 46.0051 46.6880 47.1213 47.3347 47.6138 47.6317 47.7257 47.7766 47.8215 47.9037 48.0061 48.1045 48.1347 48.1643 48.2364 48.2479 48.4040 48.4604 48.5567 48.6401 48.8067 48.8645 49.0600 49.4413 49.5732 49.6478 49.9302 50.3247 51.1834 51.8266 52.1660 52.5517 52.7548 53.1086 53.6818 53.7452 53.9869 54.1901 55.8042 57.5893 60.2282 64.9966 65.7645 66.0357 67.0472 67.3690 67.7469 68.9166 69.2568 69.7507 69.8641 70.3933 70.5362 72.3626 72.5326 72.7155 73.7613 73.8510 74.0752 75.1857 75.7654 77.2308 80.7009 82.6857 88.5304 89.0071 89.3833 270.4762 686.4986 688.5540 688.8568 691.2365 692.8658 693.5231 695.4941 695.9477 698.8771 890.4439 891.6310 899.7184 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.732286 -0.383838 -0.366020 -0.411735 -0.818708 0.512796 0.504733 0.456509 0.438124 0.447918 -0.916955 0.459615 -0.901550 0.457936 0.462741 0.459175 -0.892618 0.471128 -0.859626 0.440679 -0.827094 0.444827 -0.882765 0.437856 0.467457 -0.841380 0.457145 0.431945 -0.888158 0.459207 0.448367 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2677 9.3838 9.3660 9.4117 8.8187 0.4872 0.4953 0.5435 0.5619 0.5521 8.9170 0.5404 8.9015 0.5421 0.5373 0.5408 8.8926 0.5289 8.8596 0.5593 8.8271 0.5552 8.8828 0.5621 0.5325 8.8414 0.5429 0.5681 8.8882 0.5408 0.5516 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7323 -0.3838 -0.3660 -0.4117 -0.8187 0.5128 0.5047 0.4565 0.4381 0.4479 -0.9170 0.4596 -0.9015 0.4579 0.4627 0.4592 -0.8926 0.4711 -0.8596 0.4407 -0.8271 0.4448 -0.8828 0.4379 0.4675 -0.8414 0.4571 0.4319 -0.8882 0.4592 0.4484 3.6177 1.0295 1.0435 0.9986 1.8009 0.7592 0.7703 0.8087 0.7918 0.7936 1.6571 0.8096 1.6712 0.8110 0.8110 0.8122 1.6739 0.8025 1.6930 0.7951 1.7202 0.7890 1.6855 0.7906 0.8065 1.6975 0.7975 0.7943 1.6669 0.8011 0.8164 3.6177 1.0295 1.0435 0.9986 1.8009 0.7592 0.7703 0.8087 0.7918 0.7936 1.6571 0.8096 1.6712 0.8110 0.8110 0.8122 1.6739 0.8025 1.6930 0.7951 1.7202 0.7890 1.6855 0.7906 0.8065 1.6975 0.7975 0.7943 1.6669 0.8011 0.8164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9273 0.9982 0.8519 0.7408 0.4903 0.5119 0.2627 0.2488 0.1102 0.6973 0.7873 0.7626 0.6690 0.6639 0.1340 0.6805 0.6704 0.1267 0.1454 0.1405 0.6051 0.1949 0.7784 0.1822 0.7780 0.7883 0.6217 0.1116 0.7297 0.7957 0.7198 0.7042 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 25 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 22 30 25 26 25 27 28 29 28 30 -0.013221268 -1010.460328316189 -5.23579 4.88903 -0.34675 20.24674 -18.95840 1.28833 3.77647 -3.87269 -0.09622 1.33765 3.40003 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.3524,-1.7746,-.3437;.0283,-1.9301,-1.6858;.4109,-2.9743,.3253;1.5978,-1.1137,-.2362;-.7148,-.9288,.298;-.5196,-.5724,1.2611;-1.1825,-.2112,-.2744;-.9025,3.4723,-.4889;.1481,2.9255,-2.7997;2.3983,-1.5597,1.9498;-1.9207,.7647,-1.1162;-1.2925,1.3539,-1.5813;-.147,-.0467,2.5574;.1747,.8684,2.4401;-2.3198,.1788,-1.7953;.6249,-.5879,2.8262;-.071,2.595,-1.9269;.7742,2.2727,-1.5022;-1.2771,3.529,.4081;-2.0262,2.9258,.3859;1.9998,-1.7426,2.8064;1.5772,-2.5966,2.6764;.6936,2.4863,1.8361;1.0311,3.1266,2.4658;-.0756,2.9163,1.3776;-2.5781,-1.2428,-2.8226;-1.7204,-1.6602,-2.6736;-3.2185,-1.849,-2.4443;1.9783,1.7391,-.575;1.9893,.7735,-.5672;1.7296,2.0022,.3276; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1082.2958732761 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 1.948e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.3524,-1.7746,-.3437;.0283,-1.9301,-1.6858;.4109,-2.9743,.3253;1.5978,-1.1137,-.2362;-.7148,-.9288,.298;-.5196,-.5724,1.2611;-1.1825,-.2112,-.2744;-.9025,3.4723,-.4889;.1481,2.9255,-2.7997;2.3983,-1.5597,1.9498;-1.9207,.7647,-1.1162;-1.2925,1.3539,-1.5813;-.147,-.0467,2.5574;.1747,.8684,2.4401;-2.3198,.1788,-1.7953;.6249,-.5879,2.8262;-.071,2.595,-1.9269;.7742,2.2727,-1.5022;-1.2771,3.529,.4081;-2.0262,2.9258,.3859;1.9998,-1.7426,2.8064;1.5772,-2.5966,2.6764;.6936,2.4863,1.8361;1.0311,3.1266,2.4658;-.0756,2.9163,1.3776;-2.5781,-1.2428,-2.8226;-1.7204,-1.6602,-2.6736;-3.2185,-1.849,-2.4443;1.9783,1.7391,-.575;1.9893,.7735,-.5672;1.7296,2.0022,.3276; -1010.55644678 1082.29587328 -2092.85232005 -3557.20045699 1464.34813694 -2014.98285318 1004.42640640 2.00610303 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18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.3525,-1.7749,-.3437;.0284,-1.9305,-1.6859;.4107,-2.9746,.3254;1.598,-1.1142,-.2362;-.7146,-.9287,.2978;-.5197,-.5724,1.2611;-1.1823,-.2111,-.2746;-.9026,3.4722,-.4883;.1481,2.9258,-2.7997;2.3979,-1.5597,1.9492;-1.9205,.7647,-1.1165;-1.2921,1.354,-1.5812;-.1472,-.0463,2.5572;.1756,.8683,2.4397;-2.3191,.1786,-1.7958;.6238,-.5884,2.8266;-.071,2.5956,-1.9268;.774,2.2728,-1.5022;-1.2774,3.5291,.4086;-2.0263,2.9256,.3863;1.9998,-1.7419,2.806;1.5772,-2.5961,2.677;.6936,2.4865,1.8361;1.0313,3.1268,2.4658;-.0754,2.9167,1.3775;-2.5783,-1.243,-2.8226;-1.7203,-1.6598,-2.6734;-3.2183,-1.8494,-2.4439;1.978,1.7388,-.5751;1.989,.7732,-.5674;1.7292,2.0018,.3275; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1082.2895735850 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 1.948e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 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 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2676 9.3839 9.3660 9.4118 8.8188 0.4872 0.4952 0.5435 0.5619 0.5521 8.9170 0.5404 8.9015 0.5421 0.5372 0.5408 8.8926 0.5289 8.8596 0.5593 8.8271 0.5551 8.8828 0.5622 0.5325 8.8414 0.5428 0.5681 8.8882 0.5408 0.5516 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7324 -0.3839 -0.3660 -0.4118 -0.8188 0.5128 0.5048 0.4565 0.4381 0.4479 -0.9170 0.4596 -0.9015 0.4579 0.4628 0.4592 -0.8926 0.4711 -0.8596 0.4407 -0.8271 0.4449 -0.8828 0.4378 0.4675 -0.8414 0.4572 0.4319 -0.8882 0.4592 0.4484 3.6176 1.0295 1.0435 0.9986 1.8008 0.7592 0.7703 0.8087 0.7918 0.7936 1.6570 0.8096 1.6712 0.8110 0.8110 0.8122 1.6739 0.8025 1.6931 0.7951 1.7202 0.7890 1.6855 0.7906 0.8065 1.6975 0.7975 0.7944 1.6668 0.8011 0.8163 3.6176 1.0295 1.0435 0.9986 1.8008 0.7592 0.7703 0.8087 0.7918 0.7936 1.6570 0.8096 1.6712 0.8110 0.8110 0.8122 1.6739 0.8025 1.6931 0.7951 1.7202 0.7890 1.6855 0.7906 0.8065 1.6975 0.7975 0.7944 1.6668 0.8011 0.8163 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9271 0.9981 0.8519 0.7408 0.4902 0.5119 0.2628 0.2488 0.1102 0.6974 0.7873 0.7627 0.6690 0.6638 0.1340 0.6805 0.6704 0.1267 0.1454 0.1406 0.6051 0.1949 0.7784 0.1823 0.7779 0.7883 0.6217 0.1116 0.7297 0.7957 0.7198 0.7042 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 14 25 15 20 16 17 17 28 18 19 18 24 20 21 22 23 22 24 22 30 25 26 25 27 28 29 28 30 -0.013221518 -1010.460326806984 -5.23540 4.88893 -0.34648 20.25577 -18.96594 1.28983 3.77584 -3.87165 -0.09581 1.33899 3.40345 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.3525,-1.7749,-.3437;.0284,-1.9305,-1.6859;.4107,-2.9746,.3254;1.598,-1.1142,-.2362;-.7146,-.9287,.2978;-.5197,-.5724,1.2611;-1.1823,-.2111,-.2746;-.9026,3.4722,-.4883;.1481,2.9258,-2.7997;2.3979,-1.5597,1.9492;-1.9205,.7647,-1.1165;-1.2921,1.354,-1.5812;-.1472,-.0463,2.5572;.1756,.8683,2.4397;-2.3191,.1786,-1.7958;.6238,-.5884,2.8266;-.071,2.5956,-1.9268;.774,2.2728,-1.5022;-1.2774,3.5291,.4086;-2.0263,2.9256,.3863;1.9998,-1.7419,2.806;1.5772,-2.5961,2.677;.6936,2.4865,1.8361;1.0313,3.1268,2.4658;-.0754,2.9167,1.3775;-2.5783,-1.243,-2.8226;-1.7203,-1.6598,-2.6734;-3.2183,-1.8494,-2.4439;1.978,1.7388,-.5751;1.989,.7732,-.5674;1.7292,2.0018,.3275; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1082.2895735850 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 1.948e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.3525,-1.7749,-.3437;.0284,-1.9305,-1.6859;.4107,-2.9746,.3254;1.598,-1.1142,-.2362;-.7146,-.9287,.2978;-.5197,-.5724,1.2611;-1.1823,-.2111,-.2746;-.9026,3.4722,-.4883;.1481,2.9258,-2.7997;2.3979,-1.5597,1.9492;-1.9205,.7647,-1.1165;-1.2921,1.354,-1.5812;-.1472,-.0463,2.5572;.1756,.8683,2.4397;-2.3191,.1786,-1.7958;.6238,-.5884,2.8266;-.071,2.5956,-1.9268;.774,2.2728,-1.5022;-1.2774,3.5291,.4086;-2.0263,2.9256,.3863;1.9998,-1.7419,2.806;1.5772,-2.5961,2.677;.6936,2.4865,1.8361;1.0313,3.1268,2.4658;-.0754,2.9167,1.3775;-2.5783,-1.243,-2.8226;-1.7203,-1.6598,-2.6734;-3.2183,-1.8494,-2.4439;1.978,1.7388,-.5751;1.989,.7732,-.5674;1.7292,2.0018,.3275; -1010.55645422 1082.28957359 -2092.84602781 -3557.18581107 1464.33978326 -2014.98255763 1004.42610340 2.00610334 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