Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4645,-1.6028,.802;1.24,-2.3403,-.13;.0302,-.4238,.1916;-.6689,-2.3786,1.1331;1.2384,-1.225,1.9626;1.6563,-1.9765,2.3869;-1.6137,1.6651,1.4935;1.289,-1.3886,-1.7167;-2.2065,1.7478,.707;-1.4552,2.0892,-.4752;-2.806,-1.0121,-.2496;-2.1461,-1.5365,.2282;-2.5559,.8588,.5421;-3.6227,-1.5139,-.2264;1.2373,-.792,-2.4811;1.7226,-1.2134,-3.1927;1.5524,1.8776,-1.1539;1.6643,1.0403,-1.6282;1.7976,1.6863,-.2271;-.4805,1.4433,2.7619;.3913,1.6495,2.392;-.4228,.4997,2.9404;-1.486,.0537,-2.6116;-.607,-.3608,-2.6693;-1.9698,-.4418,-1.9298;-.9543,2.2246,-1.3902;.0632,2.159,-1.2517;-1.2086,1.4125,-1.9635;2.1426,1.2737,1.5087;2.9872,1.4986,1.9021;1.9831,.318,1.6785; 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 1126.3188030721 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 2.177e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4645,-1.6028,.802;1.24,-2.3403,-.13;.0302,-.4238,.1916;-.6689,-2.3786,1.1331;1.2384,-1.225,1.9626;1.6563,-1.9765,2.3869;-1.6137,1.6651,1.4935;1.289,-1.3886,-1.7167;-2.2065,1.7478,.707;-1.4552,2.0892,-.4752;-2.806,-1.0121,-.2496;-2.1461,-1.5365,.2282;-2.5559,.8588,.5421;-3.6227,-1.5139,-.2264;1.2373,-.792,-2.4811;1.7226,-1.2134,-3.1927;1.5524,1.8776,-1.1539;1.6643,1.0403,-1.6282;1.7976,1.6863,-.2271;-.4805,1.4433,2.7619;.3913,1.6495,2.392;-.4228,.4997,2.9404;-1.486,.0537,-2.6116;-.607,-.3608,-2.6693;-1.9698,-.4418,-1.9298;-.9543,2.2246,-1.3902;.0632,2.159,-1.2517;-1.2086,1.4125,-1.9635;2.1426,1.2737,1.5087;2.9872,1.4986,1.9021;1.9831,.318,1.6785; -1010.56353905 1126.31880307 -2136.88234212 -3646.07356905 1509.19122693 -2014.94062441 1004.37708536 2.00615949 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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 0.0000 0.0000 -681.4290 -681.3439 -681.3205 -531.3094 -531.0360 -531.0130 -530.8234 -530.4764 -530.4263 -530.3392 -530.3361 -530.0850 -191.7068 -35.3282 -34.0297 -33.9756 -31.8546 -30.9915 -30.9543 -30.8549 -30.5198 -30.4116 -30.2079 -30.0072 -29.8331 -17.2497 -17.2340 -16.9705 -16.9190 -16.9048 -16.7821 -16.3630 -16.2787 -16.1909 -16.0096 -15.6686 -14.9519 -14.8817 -13.5720 -13.3254 -13.1397 -13.0342 -12.9224 -12.6277 -12.5288 -12.4817 -12.2265 -12.1534 -11.9288 -11.7681 -11.6338 -11.2568 -10.9544 -10.8271 -10.7840 -10.5983 -10.2824 -10.2780 -10.2129 -10.0197 -9.9032 2.3165 3.0574 3.1131 4.0354 4.3928 4.9186 5.6041 5.8458 6.1184 6.6160 6.9348 7.4621 7.6816 8.0669 8.2466 8.7109 9.0058 9.6830 9.8629 9.8933 10.3387 10.8533 13.3618 13.4515 13.5923 15.6996 20.2216 21.3971 22.7181 22.9215 23.1710 23.4495 23.6803 24.0796 24.3776 24.5583 24.8899 25.0206 25.1552 25.3594 25.6598 26.0923 26.3495 26.8315 26.8795 27.0991 27.2197 27.3590 27.4175 28.1672 28.6196 28.9831 29.5523 29.6164 29.9023 30.0881 30.4537 30.5393 30.8141 31.4272 31.6481 32.1444 32.4925 32.7216 33.1578 33.5387 33.9123 34.1483 34.2723 34.5249 35.0760 35.4477 35.5144 35.6821 35.8975 36.4272 36.9000 37.1940 37.4919 37.7075 38.2316 38.3551 38.5673 38.8731 39.7217 40.7216 41.6184 42.5066 45.3361 46.1965 46.7317 46.8702 46.9673 47.4241 47.4679 47.7485 47.8474 47.9191 48.0161 48.0564 48.1019 48.1633 48.2384 48.2780 48.3645 48.3958 48.4794 48.5892 48.7387 49.1439 49.3050 49.3634 49.4262 49.5895 50.1652 50.2891 50.9091 51.5076 51.5575 51.7307 52.7075 53.2504 53.5634 53.5995 54.0141 54.2057 54.6272 54.9323 55.4233 56.6876 63.4726 65.7622 66.5829 66.7490 67.1081 67.7314 68.1681 68.4249 69.1600 69.4052 69.5017 72.1663 72.7564 73.0115 73.3234 73.4897 73.5609 73.7974 74.2138 74.6450 75.1347 77.9716 78.9431 83.9613 88.0930 89.3230 89.6608 270.7031 688.1245 688.8006 690.8287 691.2611 693.4505 694.3903 695.0253 695.5811 698.3648 890.6941 890.9508 899.5256 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 O H O H H H O H O H H O H H O H H O H H O H H 0.709164 -0.408166 -0.424745 -0.404413 -0.743062 0.437739 0.470272 0.479520 -0.893484 0.496337 -0.864508 0.478392 0.448485 0.435307 -0.867851 0.435045 -0.886334 0.447846 0.466916 -0.852876 0.447037 0.443548 -0.882159 0.455556 0.453900 -0.892716 0.492600 0.485442 -0.875910 0.430752 0.482365 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 O H O H H H O H O H H O H H O H H O H H O H H 4.2908 9.4082 9.4247 9.4044 8.7431 0.5623 0.5297 0.5205 8.8935 0.5037 8.8645 0.5216 0.5515 0.5647 8.8679 0.5650 8.8863 0.5522 0.5331 8.8529 0.5530 0.5565 8.8822 0.5444 0.5461 8.8927 0.5074 0.5146 8.8759 0.5692 0.5176 5.0000 9.0000 9.0000 9.0000 8.0000 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 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 0.7092 -0.4082 -0.4247 -0.4044 -0.7431 0.4377 0.4703 0.4795 -0.8935 0.4963 -0.8645 0.4784 0.4485 0.4353 -0.8679 0.4350 -0.8863 0.4478 0.4669 -0.8529 0.4470 0.4435 -0.8822 0.4556 0.4539 -0.8927 0.4926 0.4854 -0.8759 0.4308 0.4824 3.6461 1.0107 0.9689 1.0113 1.8812 0.7870 0.8062 0.7832 1.6770 0.7779 1.6913 0.7824 0.8119 0.7929 1.6898 0.7931 1.6843 0.8115 0.8036 1.6989 0.8137 0.7941 1.6871 0.8104 0.8101 1.6883 0.7862 0.7933 1.6855 0.7970 0.7821 3.6461 1.0107 0.9689 1.0113 1.8812 0.7870 0.8062 0.7832 1.6770 0.7779 1.6913 0.7824 0.8119 0.7929 1.6898 0.7931 1.6843 0.8115 0.8036 1.6989 0.8137 0.7941 1.6871 0.8104 0.8101 1.6883 0.7862 0.7933 1.6855 0.7970 0.7821 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8746 0.8813 0.8867 0.9141 0.7758 0.1361 0.6416 0.1618 0.6754 0.2625 0.7223 0.5128 0.6847 0.7908 0.7909 0.1074 0.7259 0.6769 0.2347 0.1216 0.7217 0.7719 0.6993 0.7084 0.2331 0.5485 0.5593 0.7932 0.6379 0 1 0 2 0 3 0 4 4 5 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 23 16 17 16 18 16 26 18 28 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013926059 -1010.461962752771 -2.04487 3.05219 1.00732 13.22489 -14.43215 -1.20726 -4.18826 4.29479 0.10653 1.57592 4.00566 Orca 5.0.4 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4637,-1.6017,.8025;1.2402,-2.3387,-.1288;.0291,-.4223,.1927;-.6701,-2.3777,1.1323;1.2372,-1.2239,1.9636;1.6542,-1.9754,2.3886;-1.6135,1.6626,1.4938;1.2857,-1.3903,-1.7182;-2.2062,1.7464,.7074;-1.4557,2.089,-.4749;-2.8054,-1.0129,-.2504;-2.1456,-1.5364,.2289;-2.5555,.8576,.5412;-3.6223,-1.5143,-.2262;1.2391,-.7916,-2.4814;1.7229,-1.2142,-3.1932;1.553,1.8778,-1.1545;1.6647,1.0407,-1.6293;1.799,1.6862,-.2279;-.4806,1.442,2.7631;.3902,1.6502,2.3925;-.4214,.498,2.9381;-1.4856,.0542,-2.6124;-.6068,-.3607,-2.6685;-1.9706,-.4399,-1.9304;-.9542,2.2244,-1.3896;.0633,2.1584,-1.2508;-1.2087,1.4123,-1.9628;2.1436,1.2742,1.5084;2.9887,1.4988,1.901;1.984,.3188,1.6796; 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 1126.3511656498 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 2.178e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.024 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4637,-1.6017,.8025;1.2402,-2.3387,-.1288;.0291,-.4223,.1927;-.6701,-2.3777,1.1323;1.2372,-1.2239,1.9636;1.6542,-1.9754,2.3886;-1.6135,1.6626,1.4938;1.2857,-1.3903,-1.7182;-2.2062,1.7464,.7074;-1.4557,2.089,-.4749;-2.8054,-1.0129,-.2504;-2.1456,-1.5364,.2289;-2.5555,.8576,.5412;-3.6223,-1.5143,-.2262;1.2391,-.7916,-2.4814;1.7229,-1.2142,-3.1932;1.553,1.8778,-1.1545;1.6647,1.0407,-1.6293;1.799,1.6862,-.2279;-.4806,1.442,2.7631;.3902,1.6502,2.3925;-.4214,.498,2.9381;-1.4856,.0542,-2.6124;-.6068,-.3607,-2.6685;-1.9706,-.4399,-1.9304;-.9542,2.2244,-1.3896;.0633,2.1584,-1.2508;-1.2087,1.4123,-1.9628;2.1436,1.2742,1.5084;2.9887,1.4988,1.901;1.984,.3188,1.6796; -1010.56355404 1126.35116565 -2136.91471969 -3646.13252227 1509.21780258 -2014.94033918 1004.37678514 2.00615981 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29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4621,-1.6,.8032;1.2393,-2.3369,-.1271;.0274,-.4201,.1936;-.6725,-2.3756,1.1317;1.2347,-1.222,1.9651;1.6503,-1.9735,2.3914;-1.614,1.6598,1.4945;1.2881,-1.3891,-1.7178;-2.2062,1.744,.7078;-1.4542,2.0872,-.4735;-2.8049,-1.0133,-.2505;-2.1445,-1.5371,.228;-2.5551,.8552,.5406;-3.6217,-1.5149,-.2263;1.2377,-.7933,-2.4829;1.7231,-1.2153,-3.1937;1.5538,1.8776,-1.1556;1.6655,1.0406,-1.6304;1.8003,1.6862,-.229;-.4812,1.4392,2.7641;.3888,1.6514,2.3944;-.4186,.4948,2.9355;-1.4868,.0552,-2.6126;-.6081,-.3595,-2.67;-1.9711,-.4394,-1.9303;-.9538,2.2244,-1.3885;.064,2.1591,-1.2513;-1.2083,1.4127,-1.9622;2.1454,1.2753,1.5079;2.9913,1.4988,1.8995;1.9853,.3202,1.6796; 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 1126.4333201302 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 2.177e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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 O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.4621,-1.6,.8032;1.2393,-2.3369,-.1271;.0274,-.4201,.1936;-.6725,-2.3756,1.1317;1.2347,-1.222,1.9651;1.6503,-1.9735,2.3914;-1.614,1.6598,1.4945;1.2881,-1.3891,-1.7178;-2.2062,1.744,.7078;-1.4542,2.0872,-.4735;-2.8049,-1.0133,-.2505;-2.1445,-1.5371,.228;-2.5551,.8552,.5406;-3.6217,-1.5149,-.2263;1.2377,-.7933,-2.4829;1.7231,-1.2153,-3.1937;1.5538,1.8776,-1.1556;1.6655,1.0406,-1.6304;1.8003,1.6862,-.229;-.4812,1.4392,2.7641;.3888,1.6514,2.3944;-.4186,.4948,2.9355;-1.4868,.0552,-2.6126;-.6081,-.3595,-2.67;-1.9711,-.4394,-1.9303;-.9538,2.2244,-1.3885;.064,2.1591,-1.2513;-1.2083,1.4127,-1.9622;2.1454,1.2753,1.5079;2.9913,1.4988,1.8995;1.9853,.3202,1.6796; 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 1126.4333201302 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 2.177e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 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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