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:.8445,-1.729,-.0437;.0229,-2.8024,-.3269;.5392,-1.2227,1.2328;2.1812,-2.0228,-.1448;.5616,-.651,-1.0841;-.2804,-.0579,-1.0155;1.369,-.0954,-1.3468;-2.7009,1.893,1.9018;2.364,3.5108,.3596;-2.0616,-2.3917,-.8166;2.6076,.786,-1.5993;2.522,1.5407,-.9773;-1.4452,.8624,-1.033;-1.1169,1.6912,-1.4555;3.3531,.2548,-1.3065;-1.7101,1.1114,-.1211;1.8351,2.7831,.0264;1.4035,2.3472,.8238;-1.9919,1.3252,1.5931;-2.2497,.3785,1.8171;-2.845,-1.8491,-.6752;-2.6686,-1.0296,-1.1504;-.1621,3.0492,-1.9225;.5352,3.1121,-1.2446;.2989,2.9063,-2.7517;-2.575,-1.1621,1.9444;-2.7842,-1.4708,1.0335;-1.7574,-1.6148,2.1711;.7226,1.5913,2.0268;-.253,1.6227,1.9828;.9261,.6497,1.9735; 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 1098.6641927239 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 1.993e-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 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-11.6646 -11.4090 -11.3475 -11.0768 -10.8726 -10.8026 -10.7483 -10.5313 -10.4656 -10.3717 -10.1040 2.0161 2.8271 3.5643 3.7464 3.8386 4.4546 4.8644 5.7771 6.3175 6.7982 7.0081 7.2430 7.7352 7.9444 8.0796 8.4478 8.9057 9.1599 9.1896 9.6539 9.7667 10.6222 11.2385 13.1673 14.4968 15.0963 21.1438 21.4952 22.1849 22.3987 22.8147 23.2360 23.3616 23.6073 24.0018 24.1375 24.3414 24.6750 24.8461 25.4481 25.5221 26.0464 26.2905 26.6495 26.9125 27.0382 27.4085 27.6631 27.8869 28.1885 28.9033 29.2589 29.5488 29.7593 29.9754 30.2313 30.5183 31.1426 31.3696 31.5632 31.7205 32.0138 32.2208 32.4271 32.5905 32.7194 33.1013 33.3240 33.4484 33.7417 34.2317 34.3581 34.7059 35.1796 35.3816 36.0371 36.2796 36.7103 36.8627 37.1083 37.5713 37.9127 38.3522 38.7453 40.2559 40.7840 41.7174 41.8806 45.3564 45.5828 45.8382 46.6468 47.1285 47.3476 47.4314 47.4976 47.5942 47.7278 47.7999 47.8463 47.9193 48.0103 48.0537 48.1260 48.2055 48.2611 48.3351 48.4287 48.5499 48.5675 48.7440 48.7996 48.9910 49.1211 49.4184 49.6772 50.0277 50.3708 51.6230 51.7673 51.9603 52.3618 52.7651 52.9579 53.3344 53.5168 54.0246 54.6422 55.3284 56.7306 59.4368 65.3440 66.6472 66.9828 67.2912 67.4731 68.0216 68.1619 69.2001 69.3285 70.0348 70.2083 71.1148 72.6292 72.9520 73.2024 73.8375 74.2326 74.8730 76.0943 76.3639 76.8591 80.0379 81.7290 88.6360 88.9567 89.6806 270.2826 687.0112 688.1887 690.1731 691.6516 692.9296 694.6505 695.3728 695.9948 698.3634 890.4351 891.6787 899.8489 -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 0.739840 -0.372932 -0.407650 -0.367267 -0.821738 0.504910 0.509932 0.438343 0.438258 0.452114 -0.866008 0.461881 -0.927420 0.468483 0.446914 0.460981 -0.894846 0.477693 -0.890905 0.475384 -0.850309 0.443187 -0.860116 0.452936 0.429773 -0.872864 0.461666 0.443139 -0.891288 0.462342 0.455564 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 4.2602 9.3729 9.4077 9.3673 8.8217 0.4951 0.4901 0.5617 0.5617 0.5479 8.8660 0.5381 8.9274 0.5315 0.5531 0.5390 8.8948 0.5223 8.8909 0.5246 8.8503 0.5568 8.8601 0.5471 0.5702 8.8729 0.5383 0.5569 8.8913 0.5377 0.5444 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 0.7398 -0.3729 -0.4077 -0.3673 -0.8217 0.5049 0.5099 0.4383 0.4383 0.4521 -0.8660 0.4619 -0.9274 0.4685 0.4469 0.4610 -0.8948 0.4777 -0.8909 0.4754 -0.8503 0.4432 -0.8601 0.4529 0.4298 -0.8729 0.4617 0.4431 -0.8913 0.4623 0.4556 3.6077 1.0408 1.0023 1.0424 1.8020 0.7712 0.7651 0.7908 0.7906 0.7974 1.6946 0.8071 1.6567 0.8076 0.7869 0.8116 1.6761 0.7975 1.6841 0.7984 1.6982 0.8029 1.6776 0.8134 0.7968 1.6853 0.8116 0.7944 1.6706 0.8068 0.7988 3.6077 1.0408 1.0023 1.0424 1.8020 0.7712 0.7651 0.7908 0.7906 0.7974 1.6946 0.8071 1.6567 0.8076 0.7869 0.8116 1.6761 0.7975 1.6841 0.7984 1.6982 0.8029 1.6776 0.8134 0.7968 1.6853 0.8116 0.7944 1.6706 0.8068 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 0.9577 0.8794 0.9992 0.6948 0.5084 0.5436 0.2499 0.2139 0.7867 0.7875 0.7467 0.6603 0.7773 0.1418 0.6467 0.6581 0.1577 0.1466 0.5888 0.1177 0.2057 0.5868 0.1231 0.2083 0.7569 0.1532 0.6928 0.7962 0.6586 0.7737 0.6825 0.7345 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 -0.013771989 -1010.463020719612 -7.96085 8.60365 0.64280 21.14733 -18.62728 2.52005 -0.93257 0.89444 -0.03813 2.60102 6.61126 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:.8446,-1.7291,-.0436;.0236,-2.8029,-.3271;.5386,-1.223,1.2328;2.1814,-2.0223,-.1444;.5614,-.6512,-1.0841;-.2807,-.0581,-1.0155;1.3685,-.0954,-1.3469;-2.7008,1.8934,1.9014;2.3643,3.5108,.3602;-2.0614,-2.3916,-.8165;2.6075,.7856,-1.5995;2.5218,1.5401,-.9774;-1.4454,.8625,-1.0327;-1.116,1.6908,-1.4553;3.3532,.2545,-1.3069;-1.7094,1.1119,-.1207;1.8359,2.783,.0262;1.4019,2.3478,.8228;-1.9918,1.3249,1.5938;-2.2515,.3784,1.8166;-2.8449,-1.8491,-.6755;-2.6679,-1.0292,-1.1499;-.1623,3.0502,-1.9224;.5345,3.1115,-1.2439;.2989,2.9063,-2.7514;-2.575,-1.1625,1.9446;-2.7838,-1.4706,1.0333;-1.757,-1.6146,2.1711;.7228,1.5913,2.0268;-.2527,1.623,1.9824;.9261,.6498,1.9732; 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 1098.6317048962 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 1.993e-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 0.032 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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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:.8445,-1.7292,-.0436;.0233,-2.8028,-.3271;.5386,-1.223,1.2328;2.1813,-2.0227,-.1444;.5615,-.6513,-1.0841;-.2804,-.058,-1.0154;1.3688,-.0957,-1.3469;-2.7013,1.893,1.9016;2.3644,3.5108,.3596;-2.061,-2.3916,-.8166;2.6074,.7857,-1.5995;2.5217,1.5403,-.9775;-1.4452,.8624,-1.0328;-1.1163,1.6911,-1.4551;3.3531,.2546,-1.3068;-1.7099,1.1116,-.1209;1.8354,2.7832,.0261;1.4036,2.3472,.8235;-1.9921,1.3252,1.5932;-2.2501,.3785,1.8171;-2.8446,-1.8491,-.6754;-2.668,-1.0295,-1.1503;-.1624,3.0499,-1.9222;.5347,3.1122,-1.2441;.2987,2.9067,-2.7515;-2.575,-1.1621,1.9445;-2.7839,-1.4706,1.0333;-1.7574,-1.6147,2.1713;.7225,1.5914,2.0267;-.253,1.6231,1.9822;.9258,.6498,1.9734; 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 1098.6495395949 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 1.993e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2601 9.3729 9.4076 9.3673 8.8217 0.4951 0.4901 0.5616 0.5617 0.5479 8.8660 0.5381 8.9274 0.5316 0.5531 0.5390 8.8948 0.5223 8.8909 0.5246 8.8503 0.5568 8.8601 0.5471 0.5702 8.8729 0.5384 0.5569 8.8912 0.5377 0.5444 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 0.7399 -0.3729 -0.4076 -0.3673 -0.8217 0.5049 0.5099 0.4384 0.4383 0.4521 -0.8660 0.4619 -0.9274 0.4684 0.4469 0.4610 -0.8948 0.4777 -0.8909 0.4754 -0.8503 0.4432 -0.8601 0.4529 0.4298 -0.8729 0.4616 0.4431 -0.8912 0.4623 0.4556 3.6077 1.0409 1.0023 1.0425 1.8020 0.7713 0.7651 0.7908 0.7905 0.7974 1.6946 0.8071 1.6567 0.8077 0.7869 0.8116 1.6761 0.7975 1.6840 0.7984 1.6983 0.8029 1.6777 0.8135 0.7968 1.6853 0.8116 0.7944 1.6707 0.8068 0.7988 3.6077 1.0409 1.0023 1.0425 1.8020 0.7713 0.7651 0.7908 0.7905 0.7974 1.6946 0.8071 1.6567 0.8077 0.7869 0.8116 1.6761 0.7975 1.6840 0.7984 1.6983 0.8029 1.6777 0.8135 0.7968 1.6853 0.8116 0.7944 1.6707 0.8068 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 0.9577 0.8794 0.9992 0.6947 0.5084 0.5436 0.2499 0.2139 0.7867 0.7875 0.7466 0.6603 0.7773 0.1417 0.6466 0.6581 0.1578 0.1467 0.5888 0.1178 0.2058 0.5868 0.1230 0.2084 0.7568 0.1533 0.6928 0.7961 0.6586 0.7737 0.6825 0.7345 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 -0.013772296 -1010.463033632174 -7.96009 8.60407 0.64398 21.14872 -18.62875 2.51997 -0.93310 0.89525 -0.03785 2.60123 6.61180 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:.8445,-1.7293,-.0435;.0234,-2.803,-.327;.5384,-1.223,1.2328;2.1813,-2.0226,-.1442;.5614,-.6515,-1.0841;-.2804,-.0582,-1.0154;1.3688,-.0959,-1.3469;-2.7013,1.8933,1.9013;2.3642,3.5107,.3597;-2.0608,-2.3916,-.8166;2.6074,.7855,-1.5996;2.5221,1.5404,-.9778;-1.445,.8627,-1.0326;-1.1168,1.6915,-1.4551;3.3529,.2543,-1.3069;-1.7097,1.1117,-.1207;1.8358,2.7828,.0261;1.4026,2.3476,.823;-1.9921,1.3252,1.5934;-2.2507,.3786,1.817;-2.8443,-1.849,-.6755;-2.6675,-1.0294,-1.1503;-.1623,3.0499,-1.9218;.5353,3.1125,-1.2443;.2982,2.907,-2.7514;-2.5752,-1.1622,1.9444;-2.7839,-1.4711,1.0334;-1.7573,-1.6143,2.1714;.7225,1.5914,2.0264;-.2531,1.6227,1.9832;.926,.6498,1.9731; 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 1098.6625473078 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 1.993e-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 0.022 sec Total time needed 0.038 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:.8445,-1.7293,-.0435;.0234,-2.803,-.327;.5384,-1.223,1.2328;2.1813,-2.0226,-.1442;.5614,-.6515,-1.0841;-.2804,-.0582,-1.0154;1.3688,-.0959,-1.3469;-2.7013,1.8933,1.9013;2.3642,3.5107,.3597;-2.0608,-2.3916,-.8166;2.6074,.7855,-1.5996;2.5221,1.5404,-.9778;-1.445,.8627,-1.0326;-1.1168,1.6915,-1.4551;3.3529,.2543,-1.3069;-1.7097,1.1117,-.1207;1.8358,2.7828,.0261;1.4026,2.3476,.823;-1.9921,1.3252,1.5934;-2.2507,.3786,1.817;-2.8443,-1.849,-.6755;-2.6675,-1.0294,-1.1503;-.1623,3.0499,-1.9218;.5353,3.1125,-1.2443;.2982,2.907,-2.7514;-2.5752,-1.1622,1.9444;-2.7839,-1.4711,1.0334;-1.7573,-1.6143,2.1714;.7225,1.5914,2.0264;-.2531,1.6227,1.9832;.926,.6498,1.9731; -1010.55903479 1098.66254731 -2109.22158210 -3589.70508324 1480.48350113 -2014.98220842 1004.42317363 2.00610884 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-11.6648 -11.4088 -11.3474 -11.0770 -10.8724 -10.8024 -10.7490 -10.5309 -10.4664 -10.3717 -10.1042 2.0160 2.8271 3.5641 3.7460 3.8388 4.4546 4.8645 5.7768 6.3182 6.7975 7.0086 7.2425 7.7352 7.9444 8.0794 8.4476 8.9049 9.1597 9.1898 9.6534 9.7669 10.6222 11.2381 13.1686 14.4969 15.0964 21.1449 21.4954 22.1855 22.3990 22.8147 23.2355 23.3623 23.6071 24.0031 24.1375 24.3409 24.6749 24.8460 25.4484 25.5224 26.0473 26.2905 26.6498 26.9127 27.0374 27.4070 27.6622 27.8870 28.1878 28.9028 29.2601 29.5481 29.7590 29.9743 30.2318 30.5176 31.1426 31.3706 31.5632 31.7203 32.0121 32.2201 32.4266 32.5910 32.7198 33.1018 33.3237 33.4485 33.7429 34.2315 34.3569 34.7049 35.1796 35.3811 36.0369 36.2797 36.7102 36.8635 37.1102 37.5721 37.9131 38.3534 38.7468 40.2551 40.7855 41.7168 41.8799 45.3567 45.5819 45.8369 46.6475 47.1294 47.3474 47.4320 47.4983 47.5943 47.7281 47.8000 47.8465 47.9188 48.0105 48.0538 48.1254 48.2055 48.2618 48.3354 48.4280 48.5496 48.5671 48.7446 48.8000 48.9908 49.1215 49.4181 49.6785 50.0285 50.3710 51.6241 51.7675 51.9608 52.3610 52.7655 52.9568 53.3344 53.5162 54.0247 54.6420 55.3287 56.7306 59.4351 65.3441 66.6472 66.9816 67.2909 67.4720 68.0222 68.1624 69.1975 69.3285 70.0356 70.2087 71.1139 72.6284 72.9524 73.2026 73.8364 74.2339 74.8718 76.0930 76.3617 76.8552 80.0373 81.7286 88.6369 88.9573 89.6803 270.2817 687.0118 688.1865 690.1736 691.6525 692.9288 694.6493 695.3714 695.9944 698.3620 890.4355 891.6795 899.8504 -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 0.739853 -0.372910 -0.407641 -0.367262 -0.821745 0.504902 0.509928 0.438326 0.438287 0.452120 -0.866023 0.461907 -0.927431 0.468447 0.446917 0.460963 -0.894847 0.477670 -0.890903 0.475389 -0.850314 0.443188 -0.860086 0.452911 0.429776 -0.872862 0.461645 0.443140 -0.891257 0.462340 0.455571 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 4.2601 9.3729 9.4076 9.3673 8.8217 0.4951 0.4901 0.5617 0.5617 0.5479 8.8660 0.5381 8.9274 0.5316 0.5531 0.5390 8.8948 0.5223 8.8909 0.5246 8.8503 0.5568 8.8601 0.5471 0.5702 8.8729 0.5384 0.5569 8.8913 0.5377 0.5444 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 0.7399 -0.3729 -0.4076 -0.3673 -0.8217 0.5049 0.5099 0.4383 0.4383 0.4521 -0.8660 0.4619 -0.9274 0.4684 0.4469 0.4610 -0.8948 0.4777 -0.8909 0.4754 -0.8503 0.4432 -0.8601 0.4529 0.4298 -0.8729 0.4616 0.4431 -0.8913 0.4623 0.4556 3.6077 1.0409 1.0023 1.0425 1.8020 0.7713 0.7651 0.7908 0.7905 0.7974 1.6946 0.8071 1.6567 0.8077 0.7869 0.8116 1.6761 0.7975 1.6840 0.7984 1.6982 0.8029 1.6777 0.8135 0.7968 1.6853 0.8116 0.7944 1.6707 0.8068 0.7988 3.6077 1.0409 1.0023 1.0425 1.8020 0.7713 0.7651 0.7908 0.7905 0.7974 1.6946 0.8071 1.6567 0.8077 0.7869 0.8116 1.6761 0.7975 1.6840 0.7984 1.6982 0.8029 1.6777 0.8135 0.7968 1.6853 0.8116 0.7944 1.6707 0.8068 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 0.9577 0.8794 0.9992 0.6947 0.5084 0.5436 0.2499 0.2138 0.7867 0.7875 0.7466 0.6603 0.7773 0.1417 0.6467 0.6581 0.1577 0.1467 0.5888 0.1178 0.2057 0.5868 0.1230 0.2083 0.7568 0.1532 0.6928 0.7962 0.6586 0.7737 0.6825 0.7345 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 -0.013772245 -1010.463021305429 -7.96138 8.60349 0.64211 21.15034 -18.62919 2.52114 -0.93416 0.89557 -0.03858 2.60191 6.61354 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:.8444,-1.7294,-.0435;.0235,-2.8032,-.3271;.5382,-1.2232,1.2328;2.1813,-2.0225,-.1441;.5613,-.6515,-1.0841;-.2805,-.0581,-1.0153;1.3686,-.096,-1.347;-2.7015,1.8933,1.9013;2.3645,3.5106,.3595;-2.0603,-2.3916,-.8165;2.6073,.7855,-1.5997;2.5219,1.5401,-.9778;-1.445,.8627,-1.0325;-1.1164,1.6914,-1.455;3.3529,.2542,-1.3071;-1.7095,1.1119,-.1206;1.8357,2.7829,.026;1.4033,2.3473,.8232;-1.9922,1.3252,1.5936;-2.2509,.3785,1.8171;-2.844,-1.8492,-.6755;-2.6672,-1.0294,-1.1501;-.1625,3.0505,-1.922;.5347,3.1123,-1.2439;.2984,2.907,-2.7512;-2.5752,-1.1623,1.9445;-2.7839,-1.4708,1.0333;-1.7573,-1.6144,2.1713;.7224,1.5914,2.0265;-.2531,1.6232,1.9824;.9256,.6498,1.973; 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 1098.6496445145 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 1.993e-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 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-11.6663 -11.4107 -11.3492 -11.0783 -10.8741 -10.8043 -10.7499 -10.5327 -10.4679 -10.3720 -10.1048 2.0141 2.8261 3.5633 3.7453 3.8379 4.4540 4.8631 5.7762 6.3167 6.7964 7.0064 7.2422 7.7341 7.9433 8.0781 8.4465 8.9031 9.1582 9.1888 9.6509 9.7649 10.6202 11.2368 13.1673 14.4954 15.0950 21.1451 21.4951 22.1844 22.3984 22.8133 23.2344 23.3610 23.6065 24.0014 24.1364 24.3397 24.6745 24.8446 25.4477 25.5216 26.0468 26.2898 26.6492 26.9119 27.0368 27.4069 27.6616 27.8856 28.1876 28.9022 29.2581 29.5474 29.7574 29.9737 30.2314 30.5159 31.1422 31.3691 31.5623 31.7185 32.0109 32.2190 32.4262 32.5883 32.7183 33.0996 33.3227 33.4471 33.7416 34.2300 34.3542 34.7040 35.1782 35.3801 36.0355 36.2780 36.7089 36.8619 37.1096 37.5714 37.9130 38.3541 38.7468 40.2542 40.7868 41.7158 41.8795 45.3544 45.5804 45.8353 46.6464 47.1281 47.3458 47.4303 47.4964 47.5931 47.7271 47.7988 47.8451 47.9177 48.0095 48.0527 48.1237 48.2044 48.2604 48.3345 48.4267 48.5485 48.5661 48.7434 48.7987 48.9895 49.1201 49.4169 49.6771 50.0272 50.3695 51.6232 51.7658 51.9603 52.3592 52.7636 52.9556 53.3340 53.5162 54.0247 54.6431 55.3286 56.7290 59.4333 65.3442 66.6457 66.9808 67.2884 67.4705 68.0200 68.1611 69.1968 69.3269 70.0341 70.2072 71.1126 72.6298 72.9501 73.2040 73.8370 74.2332 74.8695 76.0892 76.3595 76.8511 80.0325 81.7265 88.6358 88.9560 89.6788 270.2799 687.0113 688.1864 690.1740 691.6514 692.9300 694.6506 695.3705 695.9933 698.3606 890.4333 891.6774 899.8484 -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 0.739871 -0.372902 -0.407634 -0.367258 -0.821737 0.504884 0.509919 0.438345 0.438297 0.452129 -0.866012 0.461895 -0.927413 0.468430 0.446924 0.460957 -0.894838 0.477657 -0.890928 0.475391 -0.850328 0.443182 -0.860077 0.452893 0.429777 -0.872852 0.461632 0.443140 -0.891261 0.462344 0.455571 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 4.2601 9.3729 9.4076 9.3673 8.8217 0.4951 0.4901 0.5617 0.5617 0.5479 8.8660 0.5381 8.9274 0.5316 0.5531 0.5390 8.8948 0.5223 8.8909 0.5246 8.8503 0.5568 8.8601 0.5471 0.5702 8.8729 0.5384 0.5569 8.8913 0.5377 0.5444 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 0.7399 -0.3729 -0.4076 -0.3673 -0.8217 0.5049 0.5099 0.4383 0.4383 0.4521 -0.8660 0.4619 -0.9274 0.4684 0.4469 0.4610 -0.8948 0.4777 -0.8909 0.4754 -0.8503 0.4432 -0.8601 0.4529 0.4298 -0.8729 0.4616 0.4431 -0.8913 0.4623 0.4556 3.6077 1.0409 1.0023 1.0425 1.8020 0.7713 0.7651 0.7908 0.7905 0.7974 1.6946 0.8071 1.6567 0.8077 0.7869 0.8116 1.6761 0.7975 1.6840 0.7984 1.6982 0.8029 1.6777 0.8135 0.7968 1.6853 0.8116 0.7944 1.6707 0.8068 0.7988 3.6077 1.0409 1.0023 1.0425 1.8020 0.7713 0.7651 0.7908 0.7905 0.7974 1.6946 0.8071 1.6567 0.8077 0.7869 0.8116 1.6761 0.7975 1.6840 0.7984 1.6982 0.8029 1.6777 0.8135 0.7968 1.6853 0.8116 0.7944 1.6707 0.8068 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 0.9577 0.8794 0.9992 0.6947 0.5085 0.5436 0.2499 0.2139 0.7867 0.7875 0.7466 0.6603 0.7773 0.1417 0.6467 0.6581 0.1578 0.1467 0.5888 0.1178 0.2057 0.5868 0.1230 0.2084 0.7568 0.1532 0.6928 0.7962 0.6586 0.7737 0.6825 0.7345 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 -0.013772617 -1010.463020844032 -7.95992 8.60369 0.64377 21.15039 -18.63009 2.52030 -0.93429 0.89575 -0.03854 2.60151 6.61251 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:.8444,-1.7294,-.0435;.0236,-2.8033,-.3272;.538,-1.2233,1.2328;2.1812,-2.0226,-.1439;.5613,-.6516,-1.0841;-.2803,-.058,-1.0151;1.3686,-.0961,-1.347;-2.7018,1.8932,1.9014;2.3646,3.5106,.3597;-2.0602,-2.3917,-.8166;2.6074,.7852,-1.5999;2.5218,1.5399,-.978;-1.445,.8626,-1.0325;-1.116,1.6914,-1.4546;3.353,.2541,-1.3071;-1.7099,1.1116,-.1206;1.836,2.7829,.0258;1.403,2.3473,.8227;-1.9924,1.3253,1.5934;-2.2505,.3786,1.8172;-2.8437,-1.8491,-.6755;-2.667,-1.0295,-1.1504;-.1626,3.0505,-1.9217;.5349,3.1125,-1.244;.298,2.9078,-2.7512;-2.5753,-1.1621,1.9445;-2.7837,-1.4706,1.0332;-1.7576,-1.6145,2.1716;.7224,1.5915,2.0263;-.2532,1.6232,1.9823;.9256,.6499,1.9731; 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 1098.6500400138 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 1.992e-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 0.021 sec Total time needed 0.038 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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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:.8443,-1.7295,-.0434;.0237,-2.8034,-.3272;.5378,-1.2233,1.2328;2.1812,-2.0225,-.1437;.5613,-.6517,-1.0841;-.2803,-.0581,-1.0151;1.3686,-.0962,-1.347;-2.7018,1.8934,1.9012;2.3647,3.5105,.3594;-2.0598,-2.3916,-.8165;2.6074,.7851,-1.5999;2.5219,1.5399,-.9781;-1.4448,.8628,-1.0323;-1.1162,1.6916,-1.4546;3.3529,.2539,-1.3072;-1.7097,1.1118,-.1204;1.8359,2.7829,.0258;1.4034,2.3472,.8229;-1.9925,1.3253,1.5936;-2.2512,.3786,1.8171;-2.8435,-1.8492,-.6756;-2.6667,-1.0295,-1.1503;-.1627,3.0506,-1.9215;.535,3.1128,-1.244;.2977,2.9079,-2.7512;-2.5753,-1.1622,1.9445;-2.7836,-1.4709,1.0332;-1.7576,-1.6143,2.1717;.7223,1.5914,2.0261;-.2532,1.6232,1.9824;.9254,.6498,1.9729; 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 1098.6542576931 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 1.992e-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 0.026 sec Total time needed 0.042 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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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:.8443,-1.7295,-.0434;.0237,-2.8034,-.3272;.5378,-1.2233,1.2328;2.1812,-2.0225,-.1437;.5613,-.6517,-1.0841;-.2803,-.0581,-1.0151;1.3686,-.0962,-1.347;-2.7018,1.8934,1.9012;2.3647,3.5105,.3594;-2.0598,-2.3916,-.8165;2.6074,.7851,-1.5999;2.5219,1.5399,-.9781;-1.4448,.8628,-1.0323;-1.1162,1.6916,-1.4546;3.3529,.2539,-1.3072;-1.7097,1.1118,-.1204;1.8359,2.7829,.0258;1.4034,2.3472,.8229;-1.9925,1.3253,1.5936;-2.2512,.3786,1.8171;-2.8435,-1.8492,-.6756;-2.6667,-1.0295,-1.1503;-.1627,3.0506,-1.9215;.535,3.1128,-1.244;.2977,2.9079,-2.7512;-2.5753,-1.1622,1.9445;-2.7836,-1.4709,1.0332;-1.7576,-1.6143,2.1717;.7223,1.5914,2.0261;-.2532,1.6232,1.9824;.9254,.6498,1.9729; 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 1098.6542576931 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 1.992e-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 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