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:-.0415,-.3289,-1.2338;-.8425,-.6708,-2.3134;1.1921,-.9839,-1.2983;.1951,1.0532,-1.2294;-.7497,-.763,.0069;-1.7153,-.3056,.1578;-.2509,-.7451,.9042;-1.1189,2.7196,-.2878;2.8896,.5664,.9063;1.5138,-3.6571,.4146;.3482,-.6416,2.2832;.3353,.3111,2.4902;-2.8766,.4016,.3317;-3.3501,.3746,-.5266;1.292,-.8862,2.2529;-2.5686,1.3304,.4652;2.6317,1.4643,.6401;2.2433,1.3668,-.235;-1.6039,2.7737,.5402;-.9172,2.6287,1.2142;2.257,-3.1672,.0544;1.8759,-2.6051,-.6353;-3.6749,.1678,-2.2799;-2.8516,-.2704,-2.5262;-3.6872,.9821,-2.7863;2.9869,-1.2031,1.7013;3.7121,-1.4508,2.2776;2.8193,-1.9705,1.101;.6007,2.1265,2.2142;.8828,2.7241,2.9092;1.3855,1.9807,1.6241; 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 1092.4460535570 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 1.945e-02 Time for diagonalization 0.029 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 0.043 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:-.0415,-.3289,-1.2338;-.8425,-.6708,-2.3134;1.1921,-.9839,-1.2983;.1951,1.0532,-1.2294;-.7497,-.763,.0069;-1.7153,-.3056,.1578;-.2509,-.7451,.9042;-1.1189,2.7196,-.2878;2.8896,.5664,.9063;1.5138,-3.6571,.4146;.3482,-.6416,2.2832;.3353,.3111,2.4902;-2.8766,.4016,.3317;-3.3501,.3746,-.5266;1.292,-.8862,2.2529;-2.5686,1.3304,.4652;2.6317,1.4643,.6401;2.2433,1.3668,-.235;-1.6039,2.7737,.5402;-.9172,2.6287,1.2142;2.257,-3.1672,.0544;1.8759,-2.6051,-.6353;-3.6749,.1678,-2.2799;-2.8516,-.2704,-2.5262;-3.6872,.9821,-2.7863;2.9869,-1.2031,1.7013;3.7121,-1.4508,2.2776;2.8193,-1.9705,1.101;.6007,2.1265,2.2142;.8828,2.7241,2.9092;1.3855,1.9807,1.6241; -1010.55551510 1092.44605356 -2103.00156865 -3577.57431712 1474.57274847 -2014.98174417 1004.42622908 2.00610228 61.000015126060 61.000015126060 122.000030252119 -64.258434042680 -5.528974000181 -69.787408042862 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 -681.8687 -681.7185 -681.6385 -531.0509 -530.9950 -530.9944 -530.8864 -530.7026 -530.6226 -530.5390 -530.4188 -530.2754 -192.3328 -35.7540 -34.5020 -34.3711 -31.4243 -31.2418 -30.9978 -30.8016 -30.7447 -30.5181 -30.4549 -30.2002 -29.9837 -17.8310 -17.2942 -17.1746 -16.9153 -16.7846 -16.6805 -16.4852 -16.3814 -16.2872 -16.1312 -15.9261 -15.3195 -15.0940 -13.9158 -13.5771 -13.3581 -13.0771 -13.0604 -12.7479 -12.7046 -12.5358 -12.4183 -12.3182 -12.1633 -11.8338 -11.7779 -11.6041 -11.2687 -10.9149 -10.7229 -10.6908 -10.4724 -10.4332 -10.3276 -10.2193 -9.9811 2.1998 2.9449 3.2492 3.7399 4.2645 4.6412 5.2699 5.6977 6.1200 6.3804 6.9029 7.3180 7.7093 8.1887 8.3444 8.5249 8.7214 8.9465 9.0932 9.3282 10.0826 10.9422 11.7142 13.0136 14.2096 14.8916 21.3991 22.0332 22.4352 22.5256 22.9005 23.1814 23.5300 23.8384 24.1780 24.2949 24.5227 24.8591 24.9186 25.6812 25.7863 26.0251 26.3336 26.5243 26.8830 27.2587 27.3668 27.5457 28.1934 28.3411 28.7143 28.8611 29.4106 30.0029 30.1207 30.2208 30.7031 30.8850 31.0745 31.4636 31.6413 31.8568 31.9521 32.1084 32.2974 32.6469 32.8823 33.1936 33.4494 33.8238 34.0005 34.3348 34.9393 35.1213 35.5666 36.1297 36.4722 36.6273 37.1483 37.4273 37.4517 38.5204 39.0768 39.5594 40.3292 40.7582 41.1178 42.3879 44.8154 46.1262 46.3881 46.8031 47.2646 47.4866 47.5674 47.6804 47.8166 47.8727 47.8899 47.9874 48.0180 48.0759 48.1478 48.1955 48.2327 48.2926 48.3971 48.4664 48.6453 48.6762 48.7087 48.9214 49.0186 49.1473 49.4287 49.7644 50.2044 50.4065 51.5335 51.7637 52.2662 52.6332 52.8720 53.3442 53.4579 53.9202 54.4243 54.6762 55.7395 56.8306 60.8369 65.7340 66.2458 66.5966 66.7464 67.1007 67.4435 68.4349 69.0323 69.2793 69.5024 69.9835 70.7389 72.6951 72.8259 73.0578 73.4903 73.7979 74.4673 74.5975 75.1110 77.0945 80.8526 82.9734 88.3774 88.9948 89.1773 270.5206 686.8459 688.5070 689.4615 691.4516 692.2718 693.7072 695.1022 696.0922 699.0674 890.5095 891.5057 899.3968 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 0.725230 -0.376337 -0.395860 -0.402579 -0.812727 0.513763 0.506307 0.432277 0.453604 0.435071 -0.894090 0.454497 -0.898297 0.463220 0.451385 0.462987 -0.871025 0.456648 -0.864320 0.452862 -0.849052 0.469563 -0.838020 0.456177 0.428308 -0.881860 0.436080 0.469173 -0.881524 0.433579 0.464961 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 4.2748 9.3763 9.3959 9.4026 8.8127 0.4862 0.4937 0.5677 0.5464 0.5649 8.8941 0.5455 8.8983 0.5368 0.5486 0.5370 8.8710 0.5434 8.8643 0.5471 8.8491 0.5304 8.8380 0.5438 0.5717 8.8819 0.5639 0.5308 8.8815 0.5664 0.5350 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 0.7252 -0.3763 -0.3959 -0.4026 -0.8127 0.5138 0.5063 0.4323 0.4536 0.4351 -0.8941 0.4545 -0.8983 0.4632 0.4514 0.4630 -0.8710 0.4566 -0.8643 0.4529 -0.8491 0.4696 -0.8380 0.4562 0.4283 -0.8819 0.4361 0.4692 -0.8815 0.4336 0.4650 3.6281 1.0378 1.0147 1.0040 1.8089 0.7504 0.7688 0.8069 0.8103 0.7923 1.6761 0.8136 1.6831 0.8085 0.8183 0.8121 1.6853 0.7898 1.6821 0.8119 1.6989 0.7897 1.6961 0.7965 0.7973 1.6817 0.7925 0.8038 1.6830 0.7941 0.8092 3.6281 1.0378 1.0147 1.0040 1.8089 0.7504 0.7688 0.8069 0.8103 0.7923 1.6761 0.8136 1.6831 0.8085 0.8183 0.8121 1.6853 0.7898 1.6821 0.8119 1.6989 0.7897 1.6961 0.7965 0.7973 1.6817 0.7925 0.8038 1.6830 0.7941 0.8092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9439 0.8895 0.9019 0.7756 0.4513 0.5199 0.2945 0.2405 0.7763 0.7087 0.7926 0.6919 0.6861 0.1194 0.6697 0.6486 0.1369 0.1268 0.1607 0.7503 0.1772 0.7048 0.1076 0.7065 0.1685 0.7334 0.7983 0.7894 0.6326 0.7913 0.6262 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013416732 -1010.458829316044 1.20927 -0.02342 1.18585 3.33391 -3.14524 0.18867 15.06667 -14.12553 0.94114 1.52564 3.87787 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:-.0411,-.3284,-1.2344;-.8419,-.6701,-2.3142;1.1926,-.9833,-1.2988;.1953,1.0537,-1.2294;-.7496,-.7631,.0061;-1.7151,-.3057,.1577;-.2507,-.7454,.9032;-1.12,2.7204,-.2869;2.8901,.5665,.9061;1.5119,-3.656,.4161;.3484,-.6417,2.2826;.3349,.3109,2.4896;-2.8767,.401,.3314;-3.3498,.3755,-.5272;1.2924,-.8857,2.252;-2.5686,1.3296,.4666;2.6325,1.4645,.6404;2.244,1.3675,-.2347;-1.6046,2.7734,.5414;-.9174,2.6283,1.2151;2.2558,-3.168,.0554;1.8756,-2.6058,-.6346;-3.6751,.1666,-2.2803;-2.8511,-.2703,-2.5262;-3.6884,.9809,-2.7864;2.9877,-1.2033,1.7012;3.7124,-1.4516,2.2778;2.819,-1.9707,1.1013;.6012,2.1265,2.2142;.8833,2.7242,2.9091;1.3855,1.9815,1.6234; 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 1092.3753889552 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 1.946e-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 0.033 sec Total time needed 0.048 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:-.0411,-.3284,-1.2344;-.8419,-.6701,-2.3142;1.1926,-.9833,-1.2988;.1953,1.0537,-1.2294;-.7496,-.7631,.0061;-1.7151,-.3057,.1577;-.2507,-.7454,.9032;-1.12,2.7204,-.2869;2.8901,.5665,.9061;1.5119,-3.656,.4161;.3484,-.6417,2.2826;.3349,.3109,2.4896;-2.8767,.401,.3314;-3.3498,.3755,-.5272;1.2924,-.8857,2.252;-2.5686,1.3296,.4666;2.6325,1.4645,.6404;2.244,1.3675,-.2347;-1.6046,2.7734,.5414;-.9174,2.6283,1.2151;2.2558,-3.168,.0554;1.8756,-2.6058,-.6346;-3.6751,.1666,-2.2803;-2.8511,-.2703,-2.5262;-3.6884,.9809,-2.7864;2.9877,-1.2033,1.7012;3.7124,-1.4516,2.2778;2.819,-1.9707,1.1013;.6012,2.1265,2.2142;.8833,2.7242,2.9091;1.3855,1.9815,1.6234; -1010.55548173 1092.37538896 -2102.93087068 -3577.42997615 1474.49910547 -2014.98153381 1004.42605209 2.00610242 61.000015546834 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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:-.0404,-.3276,-1.2355;-.8411,-.6691,-2.3154;1.1932,-.9822,-1.2996;.1955,1.0546,-1.2299;-.7494,-.7627,.0049;-1.7148,-.3055,.157;-.2504,-.7449,.9018;-1.1207,2.7207,-.2855;2.8914,.567,.9062;1.5104,-3.6562,.4176;.3486,-.6416,2.2818;.3356,.311,2.4888;-2.8766,.4007,.3317;-3.3505,.3737,-.5264;1.2924,-.8861,2.2514;-2.5689,1.3297,.4654;2.6334,1.465,.6404;2.2448,1.3675,-.2346;-1.6055,2.7736,.5428;-.9182,2.628,1.2166;2.2541,-3.1683,.0567;1.8738,-2.6068,-.6335;-3.6753,.1663,-2.28;-2.852,-.2716,-2.5264;-3.6885,.9801,-2.7868;2.9879,-1.2036,1.7016;3.7129,-1.4519,2.2777;2.8191,-1.9708,1.1014;.6016,2.1273,2.2137;.8831,2.7243,2.9093;1.3868,1.9816,1.6242; 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 1092.2948150327 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 1.946e-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 0.036 sec Total time needed 0.056 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 O H H O H H O H H 4.2747 9.3763 9.3959 9.4025 8.8129 0.4863 0.4938 0.5677 0.5464 0.5649 8.8941 0.5455 8.8983 0.5368 0.5487 0.5370 8.8709 0.5434 8.8643 0.5471 8.8490 0.5305 8.8380 0.5438 0.5717 8.8819 0.5639 0.5309 8.8815 0.5664 0.5350 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 0.7253 -0.3763 -0.3959 -0.4025 -0.8129 0.5137 0.5062 0.4323 0.4536 0.4351 -0.8941 0.4545 -0.8983 0.4632 0.4513 0.4630 -0.8709 0.4566 -0.8643 0.4529 -0.8490 0.4695 -0.8380 0.4562 0.4283 -0.8819 0.4361 0.4691 -0.8815 0.4336 0.4650 3.6280 1.0379 1.0147 1.0040 1.8088 0.7505 0.7689 0.8069 0.8103 0.7922 1.6760 0.8136 1.6831 0.8085 0.8184 0.8121 1.6853 0.7897 1.6821 0.8119 1.6990 0.7897 1.6961 0.7965 0.7973 1.6816 0.7925 0.8038 1.6829 0.7941 0.8091 3.6280 1.0379 1.0147 1.0040 1.8088 0.7505 0.7689 0.8069 0.8103 0.7922 1.6760 0.8136 1.6831 0.8085 0.8184 0.8121 1.6853 0.7897 1.6821 0.8119 1.6990 0.7897 1.6961 0.7965 0.7973 1.6816 0.7925 0.8038 1.6829 0.7941 0.8091 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9440 0.8897 0.9021 0.7751 0.4513 0.5202 0.2945 0.2403 0.7763 0.7088 0.7925 0.6920 0.6861 0.1193 0.6697 0.6486 0.1368 0.1268 0.1608 0.7504 0.1772 0.7047 0.1076 0.7068 0.1684 0.7334 0.7983 0.7894 0.6328 0.7913 0.6262 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013413293 -1010.458833800486 1.19909 -0.01563 1.18346 3.32099 -3.13357 0.18742 15.07921 -14.13783 0.94138 1.52378 3.87313 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:-.04,-.3269,-1.2362;-.8406,-.6686,-2.3161;1.1936,-.9816,-1.3001;.1959,1.0552,-1.2306;-.749,-.7623,.0041;-1.7147,-.3056,.156;-.2502,-.7445,.901;-1.1212,2.7203,-.2847;2.8917,.5676,.9066;1.5093,-3.6571,.4179;.3489,-.6416,2.2812;.3358,.3109,2.4888;-2.8765,.4002,.3318;-3.3502,.3737,-.5265;1.2928,-.886,2.2514;-2.5692,1.3292,.4664;2.6336,1.4654,.6406;2.2459,1.3677,-.2349;-1.6058,2.7728,.5437;-.9182,2.6288,1.2172;2.2528,-3.1683,.0574;1.8724,-2.607,-.633;-3.6756,.1655,-2.2802;-2.8521,-.2721,-2.5264;-3.6886,.9797,-2.7866;2.9881,-1.2037,1.7013;3.7129,-1.4515,2.278;2.8192,-1.9717,1.1023;.6016,2.1272,2.2142;.8838,2.7249,2.909;1.3861,1.9816,1.6237; 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 1092.2675566281 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 1.946e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.088 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:-.04,-.3269,-1.2362;-.8406,-.6686,-2.3161;1.1936,-.9816,-1.3001;.1959,1.0552,-1.2306;-.749,-.7623,.0041;-1.7147,-.3056,.156;-.2502,-.7445,.901;-1.1212,2.7203,-.2847;2.8917,.5676,.9066;1.5093,-3.6571,.4179;.3489,-.6416,2.2812;.3358,.3109,2.4888;-2.8765,.4002,.3318;-3.3502,.3737,-.5265;1.2928,-.886,2.2514;-2.5692,1.3292,.4664;2.6336,1.4654,.6406;2.2459,1.3677,-.2349;-1.6058,2.7728,.5437;-.9182,2.6288,1.2172;2.2528,-3.1683,.0574;1.8724,-2.607,-.633;-3.6756,.1655,-2.2802;-2.8521,-.2721,-2.5264;-3.6886,.9797,-2.7866;2.9881,-1.2037,1.7013;3.7129,-1.4515,2.278;2.8192,-1.9717,1.1023;.6016,2.1272,2.2142;.8838,2.7249,2.909;1.3861,1.9816,1.6237; -1010.55542038 1092.26755663 -2102.82297701 -3577.21963782 1474.39666081 -2014.98151592 1004.42609554 2.00610232 61.000015859465 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-11.2676 -10.9131 -10.7228 -10.6906 -10.4719 -10.4330 -10.3267 -10.2199 -9.9829 2.1997 2.9447 3.2490 3.7400 4.2636 4.6367 5.2705 5.6961 6.1167 6.3793 6.8990 7.3151 7.7080 8.1879 8.3420 8.5249 8.7195 8.9473 9.0934 9.3263 10.0811 10.9457 11.7109 13.0188 14.2119 14.8961 21.4006 22.0310 22.4372 22.5273 22.9005 23.1831 23.5326 23.8396 24.1780 24.2968 24.5247 24.8565 24.9209 25.6839 25.7872 26.0326 26.3371 26.5269 26.8826 27.2567 27.3665 27.5467 28.1933 28.3425 28.7139 28.8599 29.4068 30.0024 30.1207 30.2191 30.7040 30.8839 31.0725 31.4580 31.6432 31.8603 31.9525 32.1127 32.2988 32.6446 32.8821 33.1862 33.4454 33.8228 34.0005 34.3318 34.9429 35.1185 35.5613 36.1287 36.4675 36.6275 37.1462 37.4258 37.4476 38.5153 39.0704 39.5529 40.3266 40.7543 41.1159 42.3878 44.8191 46.1244 46.3849 46.8024 47.2631 47.4876 47.5674 47.6814 47.8183 47.8742 47.8925 47.9882 48.0178 48.0754 48.1473 48.1955 48.2334 48.2931 48.3943 48.4663 48.6441 48.6747 48.7082 48.9204 49.0189 49.1471 49.4299 49.7669 50.2054 50.4075 51.5342 51.7632 52.2683 52.6319 52.8715 53.3440 53.4569 53.9180 54.4265 54.6750 55.7387 56.8293 60.8243 65.7321 66.2404 66.5895 66.7448 67.0954 67.4450 68.4362 69.0360 69.2757 69.5026 69.9834 70.7344 72.6873 72.8260 73.0495 73.4854 73.7968 74.4614 74.5932 75.1094 77.0815 80.8515 82.9627 88.3870 88.9973 89.1789 270.5160 686.8439 688.5046 689.4551 691.4443 692.2650 693.7020 695.0974 696.0896 699.0677 890.5131 891.5076 899.4030 -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 0.725351 -0.376318 -0.395826 -0.402515 -0.812908 0.513697 0.506240 0.432267 0.453581 0.435110 -0.894116 0.454455 -0.898265 0.463176 0.451318 0.463017 -0.870929 0.456648 -0.864294 0.452899 -0.848972 0.469502 -0.837980 0.456142 0.428300 -0.881831 0.436049 0.469189 -0.881545 0.433585 0.464977 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 4.2746 9.3763 9.3958 9.4025 8.8129 0.4863 0.4938 0.5677 0.5464 0.5649 8.8941 0.5455 8.8983 0.5368 0.5487 0.5370 8.8709 0.5434 8.8643 0.5471 8.8490 0.5305 8.8380 0.5439 0.5717 8.8818 0.5640 0.5308 8.8815 0.5664 0.5350 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 0.7254 -0.3763 -0.3958 -0.4025 -0.8129 0.5137 0.5062 0.4323 0.4536 0.4351 -0.8941 0.4545 -0.8983 0.4632 0.4513 0.4630 -0.8709 0.4566 -0.8643 0.4529 -0.8490 0.4695 -0.8380 0.4561 0.4283 -0.8818 0.4360 0.4692 -0.8815 0.4336 0.4650 3.6280 1.0379 1.0147 1.0041 1.8087 0.7505 0.7689 0.8069 0.8103 0.7923 1.6760 0.8136 1.6831 0.8085 0.8184 0.8121 1.6854 0.7897 1.6821 0.8118 1.6989 0.7897 1.6961 0.7965 0.7973 1.6816 0.7925 0.8037 1.6829 0.7941 0.8092 3.6280 1.0379 1.0147 1.0041 1.8087 0.7505 0.7689 0.8069 0.8103 0.7923 1.6760 0.8136 1.6831 0.8085 0.8184 0.8121 1.6854 0.7897 1.6821 0.8118 1.6989 0.7897 1.6961 0.7965 0.7973 1.6816 0.7925 0.8037 1.6829 0.7941 0.8092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9440 0.8899 0.9023 0.7749 0.4514 0.5203 0.2945 0.2402 0.7763 0.7088 0.7925 0.6921 0.6861 0.1193 0.6698 0.6486 0.1368 0.1268 0.1608 0.7504 0.1771 0.7047 0.1076 0.7068 0.1683 0.7335 0.7983 0.7894 0.6328 0.7913 0.6263 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013412259 -1010.458820579642 1.19627 -0.01213 1.18413 3.31675 -3.12799 0.18876 15.08567 -14.14317 0.94250 1.52516 3.87664 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:-.0397,-.3263,-1.2367;-.8403,-.6677,-2.3168;1.1939,-.981,-1.3007;.1962,1.0558,-1.2307;-.7486,-.7621,.0035;-1.7144,-.3056,.1555;-.2499,-.7446,.9004;-1.1213,2.7203,-.2841;2.8917,.5675,.9063;1.5067,-3.656,.4195;.3493,-.6414,2.2808;.3358,.311,2.4883;-2.8764,.3999,.3316;-3.35,.3738,-.5266;1.2933,-.8855,2.2512;-2.5693,1.3287,.4672;2.6343,1.4656,.6406;2.2461,1.3686,-.2346;-1.606,2.7727,.5442;-.9187,2.6273,1.2176;2.2512,-3.1688,.0583;1.8719,-2.6072,-.6326;-3.6756,.1645,-2.2802;-2.8517,-.2725,-2.5266;-3.6895,.9786,-2.7868;2.9884,-1.2039,1.7015;3.713,-1.4525,2.2781;2.8194,-1.9712,1.1017;.602,2.1275,2.2141;.8839,2.7248,2.9094;1.3868,1.982,1.6241; 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 1092.2410622895 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 1.946e-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 0.034 sec Total time needed 0.054 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 O H H O H H O H H 4.2746 9.3763 9.3958 9.4025 8.8129 0.4863 0.4938 0.5677 0.5464 0.5648 8.8941 0.5456 8.8983 0.5368 0.5487 0.5370 8.8709 0.5434 8.8643 0.5471 8.8490 0.5305 8.8380 0.5439 0.5717 8.8818 0.5639 0.5308 8.8815 0.5664 0.5350 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 0.7254 -0.3763 -0.3958 -0.4025 -0.8129 0.5137 0.5062 0.4323 0.4536 0.4352 -0.8941 0.4544 -0.8983 0.4632 0.4513 0.4630 -0.8709 0.4566 -0.8643 0.4529 -0.8490 0.4695 -0.8380 0.4561 0.4283 -0.8818 0.4361 0.4692 -0.8815 0.4336 0.4650 3.6280 1.0379 1.0148 1.0041 1.8087 0.7505 0.7690 0.8069 0.8103 0.7922 1.6759 0.8136 1.6831 0.8086 0.8184 0.8121 1.6854 0.7897 1.6821 0.8118 1.6989 0.7897 1.6961 0.7965 0.7973 1.6816 0.7925 0.8037 1.6829 0.7941 0.8092 3.6280 1.0379 1.0148 1.0041 1.8087 0.7505 0.7690 0.8069 0.8103 0.7922 1.6759 0.8136 1.6831 0.8086 0.8184 0.8121 1.6854 0.7897 1.6821 0.8118 1.6989 0.7897 1.6961 0.7965 0.7973 1.6816 0.7925 0.8037 1.6829 0.7941 0.8092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9440 0.8900 0.9023 0.7748 0.4514 0.5204 0.2946 0.2401 0.7764 0.7089 0.7925 0.6921 0.6861 0.1192 0.6698 0.6486 0.1368 0.1269 0.1608 0.7505 0.1771 0.7047 0.1076 0.7069 0.1682 0.7335 0.7983 0.7894 0.6329 0.7912 0.6263 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 16 30 18 19 19 28 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013412274 -1010.458827348977 1.19175 -0.00966 1.18209 3.31197 -3.12279 0.18918 15.09000 -14.14723 0.94277 1.52379 3.87316 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:-.0393,-.3257,-1.2371;-.8399,-.6668,-2.3173;1.1944,-.9801,-1.3013;.1961,1.0564,-1.2306;-.7482,-.762,.003;-1.714,-.3056,.1557;-.2492,-.7446,.8997;-1.1218,2.7211,-.2835;2.8927,.568,.9061;1.5051,-3.6553,.4204;.3497,-.6416,2.2806;.3363,.3109,2.4882;-2.8764,.3994,.3314;-3.3505,.3727,-.5265;1.2937,-.8856,2.2505;-2.5693,1.3284,.4662;2.6345,1.466,.6406;2.2463,1.3687,-.2346;-1.6063,2.7722,.545;-.9186,2.6271,1.2181;2.2497,-3.1689,.0587;1.8705,-2.6073,-.6322;-3.6756,.164,-2.2801;-2.8519,-.2732,-2.5267;-3.6895,.9778,-2.7872;2.9892,-1.2037,1.7012;3.7134,-1.4529,2.278;2.818,-1.9719,1.103;.6023,2.1275,2.2143;.8841,2.7246,2.9097;1.387,1.9826,1.6241; 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 1092.2318053391 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 1.946e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 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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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:-.0393,-.3257,-1.2371;-.8399,-.6668,-2.3173;1.1944,-.9801,-1.3013;.1961,1.0564,-1.2306;-.7482,-.762,.003;-1.714,-.3056,.1557;-.2492,-.7446,.8997;-1.1218,2.7211,-.2835;2.8927,.568,.9061;1.5051,-3.6553,.4204;.3497,-.6416,2.2806;.3363,.3109,2.4882;-2.8764,.3994,.3314;-3.3505,.3727,-.5265;1.2937,-.8856,2.2505;-2.5693,1.3284,.4662;2.6345,1.466,.6406;2.2463,1.3687,-.2346;-1.6063,2.7722,.545;-.9186,2.6271,1.2181;2.2497,-3.1689,.0587;1.8705,-2.6073,-.6322;-3.6756,.164,-2.2801;-2.8519,-.2732,-2.5267;-3.6895,.9778,-2.7872;2.9892,-1.2037,1.7012;3.7134,-1.4529,2.278;2.818,-1.9719,1.103;.6023,2.1275,2.2143;.8841,2.7246,2.9097;1.387,1.9826,1.6241; 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 1092.2318053391 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 1.946e-02 Time for diagonalization 0.029 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.086 sec Total time needed 0.116 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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