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:.8579,-1.678,-.1454;2.1892,-1.9509,-.3272;.0339,-2.7481,-.4267;.6167,-1.23,1.1658;.5102,-.562,-1.1227;-.3417,.0151,-1.0017;1.2976,.009,-1.4117;-2.7004,1.7563,2.0693;2.3281,3.517,.4301;-2.0738,-2.354,-.8811;2.522,.9024,-1.6947;2.4708,1.6186,-1.0247;-1.5061,.9123,-.9413;-1.1902,1.7608,-1.3347;3.276,.3503,-1.4707;-1.7489,1.1136,-.0109;1.8085,2.7946,.0717;1.3942,2.3218,.8565;-1.9886,1.2236,1.7083;-2.2189,.2621,1.8925;-2.8656,-1.8392,-.6901;-2.7244,-.9924,-1.1268;-.2422,3.1205,-1.7957;.4762,3.163,-1.1381;.1926,2.9818,-2.64;-2.5216,-1.2915,1.9506;-2.7546,-1.5555,1.0311;-1.6966,-1.7502,2.1345;.7446,1.5149,2.0467;-.2313,1.5416,2.0439;.9508,.5788,1.9372; 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 1100.1397237143 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 1.974e-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 0.029 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:.8579,-1.678,-.1454;2.1892,-1.9509,-.3272;.0339,-2.7481,-.4267;.6167,-1.23,1.1658;.5102,-.562,-1.1227;-.3417,.0151,-1.0017;1.2976,.009,-1.4117;-2.7004,1.7563,2.0693;2.3281,3.517,.4301;-2.0738,-2.354,-.8811;2.522,.9024,-1.6947;2.4708,1.6186,-1.0247;-1.5061,.9123,-.9413;-1.1902,1.7608,-1.3347;3.276,.3503,-1.4707;-1.7489,1.1136,-.0109;1.8085,2.7946,.0717;1.3942,2.3218,.8565;-1.9886,1.2236,1.7083;-2.2189,.2621,1.8925;-2.8656,-1.8392,-.6901;-2.7244,-.9924,-1.1268;-.2422,3.1205,-1.7957;.4762,3.163,-1.1381;.1926,2.9818,-2.64;-2.5216,-1.2915,1.9506;-2.7546,-1.5555,1.0311;-1.6966,-1.7502,2.1345;.7446,1.5149,2.0467;-.2313,1.5416,2.0439;.9508,.5788,1.9372; -1010.55920214 1100.13972371 -2110.69892586 -3592.65037699 1481.95145114 -2014.99242276 1004.43322061 2.00609894 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-11.6671 -11.4068 -11.3443 -11.0750 -10.8783 -10.8002 -10.7454 -10.5070 -10.4665 -10.3837 -10.1164 2.0270 2.8162 3.5597 3.7792 3.8389 4.4752 4.8921 5.7781 6.3103 6.8197 6.9951 7.2495 7.7475 7.9421 8.0837 8.4381 8.9384 9.1709 9.2097 9.6699 9.7660 10.6462 11.2886 13.1591 14.5145 15.1247 21.0440 21.4970 22.1484 22.3809 22.8051 23.2557 23.3731 23.5888 24.0253 24.1008 24.3561 24.6122 24.8146 25.4234 25.5076 25.9945 26.2517 26.6555 26.8777 27.0191 27.4711 27.6901 27.9033 28.2889 28.9019 29.2364 29.5380 29.8031 29.9675 30.2090 30.5140 31.1157 31.4126 31.5789 31.7269 32.0633 32.2848 32.4405 32.6332 32.7782 33.0997 33.3339 33.4317 33.7355 34.2529 34.4145 34.7184 35.2322 35.4266 36.0837 36.2183 36.6995 36.8811 37.0649 37.5155 37.9064 38.3494 38.6193 40.1897 40.7331 41.8145 41.9679 45.3487 45.6472 45.9086 46.6291 47.1504 47.3388 47.4416 47.4982 47.5981 47.7247 47.7976 47.8459 47.9107 48.0077 48.0453 48.1401 48.2150 48.2577 48.3279 48.4576 48.5525 48.6016 48.7280 48.7843 49.0545 49.1281 49.4680 49.7319 50.0325 50.3671 51.5381 51.8104 51.9257 52.4100 52.7329 52.9701 53.3391 53.5403 53.9930 54.6693 55.3389 56.7479 59.5079 65.2987 66.6045 67.0135 67.3204 67.5942 68.0014 68.2033 69.1786 69.3298 70.0353 70.2232 71.2285 72.5886 72.8859 73.2791 73.9510 74.2232 74.8964 76.1521 76.3587 76.8566 80.2061 81.7698 88.6686 88.9846 89.7285 270.3535 687.0226 688.2113 690.1571 691.6509 692.9537 694.6640 695.3989 696.0142 698.4368 890.4577 891.7088 899.8520 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 0.738475 -0.366505 -0.372277 -0.406790 -0.823734 0.505272 0.508901 0.438497 0.438669 0.451892 -0.865918 0.462322 -0.928322 0.468734 0.447504 0.462003 -0.894963 0.477592 -0.890618 0.475339 -0.849393 0.443306 -0.860548 0.453162 0.429998 -0.872869 0.461771 0.443179 -0.893548 0.461272 0.457598 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 4.2615 9.3665 9.3723 9.4068 8.8237 0.4947 0.4911 0.5615 0.5613 0.5481 8.8659 0.5377 8.9283 0.5313 0.5525 0.5380 8.8950 0.5224 8.8906 0.5247 8.8494 0.5567 8.8605 0.5468 0.5700 8.8729 0.5382 0.5568 8.8935 0.5387 0.5424 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 0.7385 -0.3665 -0.3723 -0.4068 -0.8237 0.5053 0.5089 0.4385 0.4387 0.4519 -0.8659 0.4623 -0.9283 0.4687 0.4475 0.4620 -0.8950 0.4776 -0.8906 0.4753 -0.8494 0.4433 -0.8605 0.4532 0.4300 -0.8729 0.4618 0.4432 -0.8935 0.4613 0.4576 3.6090 1.0434 1.0412 1.0039 1.7983 0.7702 0.7662 0.7906 0.7903 0.7971 1.6956 0.8062 1.6556 0.8076 0.7867 0.8110 1.6764 0.7979 1.6844 0.7987 1.6990 0.8024 1.6780 0.8136 0.7968 1.6848 0.8113 0.7935 1.6690 0.8075 0.7989 3.6090 1.0434 1.0412 1.0039 1.7983 0.7702 0.7662 0.7906 0.7903 0.7971 1.6956 0.8062 1.6556 0.8076 0.7867 0.8110 1.6764 0.7979 1.6844 0.7987 1.6990 0.8024 1.6780 0.8136 0.7968 1.6848 0.8113 0.7935 1.6690 0.8075 0.7989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.9593 0.8769 0.6957 0.5025 0.5441 0.2543 0.2143 0.7867 0.7873 0.7477 0.6612 0.7764 0.1399 0.6447 0.6551 0.1594 0.1487 0.5890 0.1197 0.2059 0.5883 0.1200 0.2072 0.7575 0.1534 0.6909 0.7957 0.6582 0.7749 0.6861 0.7278 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 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013821422 -1010.462888203048 -8.37378 8.93601 0.56223 20.77805 -18.31421 2.46384 0.10455 -0.07143 0.03312 2.52739 6.42413 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:.8559,-1.6804,-.1449;2.1874,-1.9554,-.3274;.0301,-2.7501,-.427;.6152,-1.2317,1.1668;.5092,-.5656,-1.1238;-.3396,.0147,-.9995;1.2975,.0048,-1.4109;-2.6991,1.7582,2.0682;2.3318,3.5174,.429;-2.0722,-2.355,-.8829;2.5208,.9022,-1.6932;2.4686,1.6169,-1.0224;-1.5068,.9114,-.9435;-1.192,1.761,-1.3354;3.2782,.3533,-1.4714;-1.7514,1.1117,-.0134;1.8068,2.7979,.0722;1.3947,2.3239,.8579;-1.9878,1.2241,1.7084;-2.2195,.2626,1.8916;-2.8634,-1.8396,-.692;-2.7189,-.9918,-1.1263;-.2452,3.1219,-1.7964;.4717,3.1658,-1.1372;.1917,2.9869,-2.6401;-2.5208,-1.2904,1.9509;-2.7526,-1.554,1.031;-1.6955,-1.7482,2.1349;.7466,1.515,2.0465;-.2292,1.5418,2.0445;.9522,.5779,1.9396; 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 1099.8975022047 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 1.977e-02 Time for diagonalization 0.017 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 0.031 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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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:.851,-1.6889,-.1433;2.1836,-1.9664,-.3235;.0243,-2.7602,-.425;.6083,-1.2358,1.1677;.5061,-.5792,-1.1282;-.3389,.0042,-1.0023;1.2945,-.0066,-1.4088;-2.6961,1.7631,2.0664;2.3404,3.5177,.4267;-2.0707,-2.3586,-.8878;2.5163,.8995,-1.6885;2.4611,1.6165,-1.0214;-1.5067,.9096,-.9462;-1.194,1.7574,-1.3434;3.2833,.3623,-1.4697;-1.7479,1.1153,-.0167;1.8025,2.805,.0749;1.3938,2.3301,.8631;-1.9857,1.2265,1.7088;-2.2175,.2646,1.8919;-2.858,-1.8373,-.6973;-2.7034,-.99,-1.1301;-.2549,3.128,-1.7951;.4609,3.1755,-1.1348;.1848,3.0038,-2.639;-2.5185,-1.286,1.9498;-2.7478,-1.5526,1.0306;-1.6931,-1.7426,2.1361;.7525,1.5155,2.0478;-.2232,1.5424,2.0453;.9569,.5771,1.9447; 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 1099.2936761227 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 1.987e-02 Time for diagonalization 0.021 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 0.034 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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0.8072 1.6567 0.8074 0.7868 0.8113 1.6756 0.7972 1.6835 0.7985 1.6983 0.8031 1.6782 0.8134 0.7968 1.6854 0.8116 0.7935 1.6695 0.8074 0.7988 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9991 0.9564 0.8761 0.6965 0.5051 0.5452 0.2526 0.2125 0.7868 0.7876 0.7476 0.6618 0.7774 0.1404 0.6452 0.6562 0.1587 0.1482 0.5887 0.1185 0.2055 0.5879 0.1200 0.2073 0.7568 0.1529 0.6920 0.7958 0.6589 0.7745 0.6860 0.7289 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 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013797926 -1010.462962730904 -8.27610 8.88870 0.61260 20.89275 -18.40811 2.48464 0.08963 -0.05441 0.03522 2.55929 6.50519 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:.8509,-1.6912,-.1432;2.1833,-1.9684,-.3218;.0246,-2.7628,-.4232;.6077,-1.2359,1.1666;.5067,-.5817,-1.1289;-.3377,.0019,-1.0034;1.2953,-.0091,-1.4088;-2.6939,1.7648,2.0656;2.3396,3.5182,.4266;-2.0709,-2.3591,-.8882;2.5146,.8997,-1.6878;2.4582,1.617,-1.0209;-1.5051,.9088,-.9469;-1.1929,1.7579,-1.3414;3.2815,.3633,-1.4684;-1.7488,1.1122,-.0175;1.8017,2.8055,.0753;1.3949,2.33,.8638;-1.9839,1.2274,1.7083;-2.2179,.2658,1.8905;-2.858,-1.8373,-.6977;-2.7031,-.99,-1.1303;-.2563,3.1302,-1.7946;.4597,3.1771,-1.1346;.183,3.0077,-2.6389;-2.5178,-1.2851,1.9493;-2.7481,-1.5506,1.03;-1.6923,-1.742,2.1345;.7533,1.5158,2.0488;-.2225,1.5425,2.0459;.9581,.5781,1.9438; 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 1099.2724381710 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 1.986e-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 0.011 sec Total time needed 0.028 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:.8509,-1.6912,-.1432;2.1833,-1.9684,-.3218;.0246,-2.7628,-.4232;.6077,-1.2359,1.1666;.5067,-.5817,-1.1289;-.3377,.0019,-1.0034;1.2953,-.0091,-1.4088;-2.6939,1.7648,2.0656;2.3396,3.5182,.4266;-2.0709,-2.3591,-.8882;2.5146,.8997,-1.6878;2.4582,1.617,-1.0209;-1.5051,.9088,-.9469;-1.1929,1.7579,-1.3414;3.2815,.3633,-1.4684;-1.7488,1.1122,-.0175;1.8017,2.8055,.0753;1.3949,2.33,.8638;-1.9839,1.2274,1.7083;-2.2179,.2658,1.8905;-2.858,-1.8373,-.6977;-2.7031,-.99,-1.1303;-.2563,3.1302,-1.7946;.4597,3.1771,-1.1346;.183,3.0077,-2.6389;-2.5178,-1.2851,1.9493;-2.7481,-1.5506,1.03;-1.6923,-1.742,2.1345;.7533,1.5158,2.0488;-.2225,1.5425,2.0459;.9581,.5781,1.9438; -1010.55914458 1099.27243817 -2109.83158275 -3590.91753154 1481.08594879 -2014.97462446 1004.41547988 2.00611666 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-11.6645 -11.4203 -11.3590 -11.0631 -10.8736 -10.8075 -10.7542 -10.5165 -10.4692 -10.3764 -10.1099 2.0207 2.8216 3.5662 3.7675 3.8343 4.4719 4.8770 5.7759 6.3183 6.8037 6.9914 7.2350 7.7333 7.9267 8.0664 8.4324 8.9200 9.1698 9.1784 9.6251 9.7602 10.6048 11.2664 13.1366 14.4697 15.0708 21.1120 21.5109 22.1780 22.4081 22.8305 23.2450 23.3658 23.5862 24.0101 24.1038 24.3388 24.6341 24.8220 25.4410 25.5280 26.0334 26.2806 26.6514 26.8939 27.0418 27.4604 27.6692 27.8796 28.2642 28.9245 29.2338 29.5422 29.7913 29.9847 30.2181 30.5170 31.1181 31.4021 31.5712 31.7114 32.0487 32.2725 32.4165 32.5993 32.7419 33.0836 33.3373 33.4282 33.7328 34.2277 34.3940 34.7137 35.2409 35.3959 36.0331 36.2370 36.6865 36.8614 37.0864 37.5111 37.8877 38.3431 38.6349 40.1975 40.7196 41.7464 41.9203 45.3083 45.5763 45.8369 46.6124 47.1370 47.3506 47.4397 47.5012 47.6068 47.7370 47.8016 47.8468 47.9198 48.0048 48.0443 48.1263 48.1893 48.2678 48.3310 48.4546 48.5484 48.5904 48.7419 48.7861 48.9738 49.1060 49.4481 49.6886 50.0423 50.3766 51.5713 51.8185 51.9415 52.3872 52.7587 52.9777 53.3492 53.5488 54.0288 54.6449 55.3317 56.7255 59.4728 65.3294 66.6055 66.9539 67.2470 67.5210 67.9766 68.1755 69.2054 69.3501 70.0065 70.1784 71.1677 72.5982 72.8745 73.2165 73.8505 74.1878 74.8421 76.0433 76.3728 76.8685 80.0254 81.7178 88.5966 88.9329 89.6464 270.2729 687.0191 688.1892 690.1390 691.6488 692.9114 694.6353 695.3755 695.9902 698.3675 890.3953 891.6653 899.7947 -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 0.740764 -0.367195 -0.373772 -0.407632 -0.821399 0.504912 0.509742 0.438185 0.438103 0.451606 -0.865774 0.461599 -0.927996 0.468896 0.446951 0.461443 -0.895133 0.477771 -0.890900 0.475350 -0.849935 0.443052 -0.860160 0.453123 0.429988 -0.872560 0.461539 0.443509 -0.892772 0.461439 0.457256 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 4.2592 9.3672 9.3738 9.4076 8.8214 0.4951 0.4903 0.5618 0.5619 0.5484 8.8658 0.5384 8.9280 0.5311 0.5530 0.5386 8.8951 0.5222 8.8909 0.5247 8.8499 0.5569 8.8602 0.5469 0.5700 8.8726 0.5385 0.5565 8.8928 0.5386 0.5427 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 0.7408 -0.3672 -0.3738 -0.4076 -0.8214 0.5049 0.5097 0.4382 0.4381 0.4516 -0.8658 0.4616 -0.9280 0.4689 0.4470 0.4614 -0.8951 0.4778 -0.8909 0.4753 -0.8499 0.4431 -0.8602 0.4531 0.4300 -0.8726 0.4615 0.4435 -0.8928 0.4614 0.4573 3.6063 1.0426 1.0395 1.0031 1.8023 0.7709 0.7655 0.7909 0.7907 0.7975 1.6949 0.8073 1.6563 0.8074 0.7868 0.8115 1.6756 0.7973 1.6837 0.7985 1.6984 0.8031 1.6783 0.8134 0.7968 1.6853 0.8117 0.7935 1.6695 0.8073 0.7988 3.6063 1.0426 1.0395 1.0031 1.8023 0.7709 0.7655 0.7909 0.7907 0.7975 1.6949 0.8073 1.6563 0.8074 0.7868 0.8115 1.6756 0.7973 1.6837 0.7985 1.6984 0.8031 1.6783 0.8134 0.7968 1.6853 0.8117 0.7935 1.6695 0.8073 0.7988 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9996 0.9569 0.8764 0.6962 0.5056 0.5451 0.2522 0.2126 0.7869 0.7876 0.7477 0.6615 0.7774 0.1407 0.6452 0.6563 0.1588 0.1482 0.5887 0.1184 0.2056 0.5879 0.1201 0.2073 0.7567 0.1529 0.6922 0.7958 0.6590 0.7743 0.6859 0.7291 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 16 12 13 12 15 13 22 15 18 16 17 16 23 17 28 18 19 18 29 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.013796541 -1010.462976118608 -8.27719 8.88796 0.61076 20.90899 -18.42369 2.48530 0.08286 -0.05045 0.03241 2.55945 6.50560 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:.852,-1.6984,-.1423;2.1836,-1.9741,-.3177;.0275,-2.7707,-.4179;.6069,-1.2368,1.1638;.5089,-.5902,-1.1314;-.3339,-.0058,-1.0061;1.2971,-.0167,-1.4097;-2.6881,1.7683,2.0636;2.3368,3.5186,.4273;-2.0738,-2.3606,-.8884;2.5092,.8996,-1.6851;2.4487,1.618,-1.0188;-1.5003,.9054,-.9488;-1.1887,1.7555,-1.3411;3.2765,.3658,-1.4637;-1.7445,1.1072,-.0193;1.8005,2.8058,.0753;1.3927,2.3314,.8631;-1.9787,1.2309,1.7055;-2.2128,.2698,1.8896;-2.8593,-1.8358,-.6993;-2.7038,-.9898,-1.1333;-.2618,3.1378,-1.7912;.455,3.1823,-1.1327;.1758,3.0217,-2.6373;-2.5174,-1.2814,1.9464;-2.7494,-1.5457,1.0272;-1.6918,-1.7391,2.1303;.7553,1.517,2.0518;-.2207,1.5424,2.0485;.9623,.5811,1.9431; 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 1099.1959939831 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 1.985e-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 0.028 sec Total time needed 0.044 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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-11.6666 -11.4180 -11.3571 -11.0696 -10.8744 -10.8068 -10.7502 -10.5177 -10.4708 -10.3774 -10.1128 2.0211 2.8221 3.5647 3.7639 3.8353 4.4714 4.8782 5.7695 6.3195 6.8032 7.0074 7.2347 7.7354 7.9331 8.0756 8.4464 8.9233 9.1657 9.1885 9.6359 9.7581 10.6258 11.2603 13.1552 14.5007 15.1098 21.1299 21.5128 22.1799 22.4030 22.8267 23.2476 23.3645 23.5929 24.0164 24.1071 24.3478 24.6515 24.8262 25.4416 25.5279 26.0355 26.2817 26.6540 26.8888 27.0388 27.4524 27.6700 27.8784 28.2595 28.9115 29.2428 29.5363 29.7876 29.9970 30.2044 30.5188 31.1225 31.4029 31.5678 31.7098 32.0437 32.2643 32.4219 32.6033 32.7424 33.0853 33.3316 33.4312 33.7311 34.2166 34.3800 34.7095 35.2327 35.3948 36.0275 36.2839 36.6958 36.8610 37.0858 37.5215 37.8955 38.3448 38.6472 40.2002 40.7039 41.7577 41.9195 45.3437 45.5967 45.8758 46.6166 47.1447 47.3474 47.4355 47.4985 47.6007 47.7324 47.7984 47.8463 47.9194 48.0058 48.0548 48.1226 48.1995 48.2644 48.3313 48.4493 48.5483 48.5836 48.7388 48.7870 49.0201 49.1068 49.4500 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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 4.2612 9.3661 9.3728 9.4072 8.8218 0.4952 0.4902 0.5617 0.5616 0.5484 8.8663 0.5381 8.9282 0.5314 0.5531 0.5386 8.8951 0.5224 8.8907 0.5247 8.8498 0.5567 8.8598 0.5471 0.5701 8.8727 0.5385 0.5565 8.8926 0.5385 0.5430 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 0.7388 -0.3661 -0.3728 -0.4072 -0.8218 0.5048 0.5098 0.4383 0.4384 0.4516 -0.8663 0.4619 -0.9282 0.4686 0.4469 0.4614 -0.8951 0.4776 -0.8907 0.4753 -0.8498 0.4433 -0.8598 0.4529 0.4299 -0.8727 0.4615 0.4435 -0.8926 0.4615 0.4570 3.6089 1.0439 1.0407 1.0033 1.8017 0.7711 0.7654 0.7908 0.7905 0.7973 1.6943 0.8071 1.6558 0.8078 0.7868 0.8115 1.6758 0.7976 1.6841 0.7986 1.6985 0.8029 1.6786 0.8134 0.7968 1.6852 0.8117 0.7935 1.6697 0.8073 0.7989 3.6089 1.0439 1.0407 1.0033 1.8017 0.7711 0.7654 0.7908 0.7905 0.7973 1.6943 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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:.8527,-1.7023,-.1409;2.1846,-1.9775,-.3152;.0293,-2.7756,-.4158;.606,-1.2381,1.164;.509,-.5967,-1.1337;-.3334,-.0124,-1.0087;1.2964,-.0208,-1.4103;-2.684,1.7722,2.0615;2.3376,3.5184,.4249;-2.0762,-2.3619,-.8898;2.5067,.8983,-1.6823;2.4434,1.6188,-1.0183;-1.4982,.9037,-.9492;-1.1885,1.7534,-1.3437;3.2771,.3688,-1.4598;-1.7402,1.1077,-.0197;1.7977,2.8068,.0749;1.3957,2.3312,.8651;-1.9753,1.2321,1.7057;-2.2147,.272,1.8875;-2.8598,-1.8345,-.7004;-2.7024,-.9893,-1.1354;-.2667,3.1417,-1.7889;.4511,3.1866,-1.1316;.1699,3.0318,-2.6364;-2.5166,-1.2796,1.9452;-2.7492,-1.5441,1.0262;-1.6908,-1.7372,2.1282;.7567,1.5175,2.0534;-.2193,1.5426,2.0485;.9644,.5814,1.946; 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 1098.9965538460 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 1.989e-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 0.016 sec Total time needed 0.033 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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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:.8532,-1.705,-.1401;2.1855,-1.9808,-.314;.0295,-2.7785,-.4147;.606,-1.2391,1.1646;.5094,-.6012,-1.1356;-.3318,-.0159,-1.0097;1.2968,-.0238,-1.4105;-2.6814,1.7741,2.0598;2.3386,3.5172,.4238;-2.0778,-2.3626,-.8915;2.506,.897,-1.6802;2.4405,1.6187,-1.0178;-1.4973,.9024,-.9508;-1.1892,1.7526,-1.3452;3.2785,.3706,-1.4562;-1.7388,1.107,-.0213;1.7964,2.8069,.074;1.3919,2.333,.8643;-1.9726,1.2335,1.705;-2.2113,.2735,1.8879;-2.8601,-1.8338,-.7015;-2.7006,-.9884,-1.1361;-.271,3.1448,-1.7875;.4474,3.1885,-1.1305;.165,3.0404,-2.6359;-2.517,-1.2775,1.944;-2.7495,-1.5427,1.0252;-1.6915,-1.7353,2.1273;.7586,1.5179,2.0546;-.2175,1.542,2.0492;.967,.5813,1.9496; 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 1098.7537807764 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 1.994e-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 0.012 sec Total time needed 0.029 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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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:.8532,-1.705,-.1401;2.1855,-1.9808,-.314;.0295,-2.7785,-.4147;.606,-1.2391,1.1646;.5094,-.6012,-1.1356;-.3318,-.0159,-1.0097;1.2968,-.0238,-1.4105;-2.6814,1.7741,2.0598;2.3386,3.5172,.4238;-2.0778,-2.3626,-.8915;2.506,.897,-1.6802;2.4405,1.6187,-1.0178;-1.4973,.9024,-.9508;-1.1892,1.7526,-1.3452;3.2785,.3706,-1.4562;-1.7388,1.107,-.0213;1.7964,2.8069,.074;1.3919,2.333,.8643;-1.9726,1.2335,1.705;-2.2113,.2735,1.8879;-2.8601,-1.8338,-.7015;-2.7006,-.9884,-1.1361;-.271,3.1448,-1.7875;.4474,3.1885,-1.1305;.165,3.0404,-2.6359;-2.517,-1.2775,1.944;-2.7495,-1.5427,1.0252;-1.6915,-1.7353,2.1273;.7586,1.5179,2.0546;-.2175,1.542,2.0492;.967,.5813,1.9496; 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 1098.7537807764 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 1.994e-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 0.014 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:.8532,-1.705,-.1401;2.1855,-1.9808,-.314;.0295,-2.7785,-.4147;.606,-1.2391,1.1646;.5094,-.6012,-1.1356;-.3318,-.0159,-1.0097;1.2968,-.0238,-1.4105;-2.6814,1.7741,2.0598;2.3386,3.5172,.4238;-2.0778,-2.3626,-.8915;2.506,.897,-1.6802;2.4405,1.6187,-1.0178;-1.4973,.9024,-.9508;-1.1892,1.7526,-1.3452;3.2785,.3706,-1.4562;-1.7388,1.107,-.0213;1.7964,2.8069,.074;1.3919,2.333,.8643;-1.9726,1.2335,1.705;-2.2113,.2735,1.8879;-2.8601,-1.8338,-.7015;-2.7006,-.9884,-1.1361;-.271,3.1448,-1.7875;.4474,3.1885,-1.1305;.165,3.0404,-2.6359;-2.517,-1.2775,1.944;-2.7495,-1.5427,1.0252;-1.6915,-1.7353,2.1273;.7586,1.5179,2.0546;-.2175,1.542,2.0492;.967,.5813,1.9496; -1010.55902375 1098.75378078 -2109.31280453 -3589.88788933 1480.57508480 -2014.98021030 1004.42118655 2.00611082 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