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:.255,-1.5936,-.2735;.053,-.3556,.3362;.3763,-2.5736,.7305;-.863,-1.918,-1.0744;1.4694,-1.4818,-1.0725;1.6469,-2.2783,-1.5777;1.9225,1.5365,-1.3452;2.7995,-.9178,1.6708;1.4545,1.1824,-2.1261;.0906,1.7534,-1.9621;-2.0256,-1.7038,2.3005;-1.1294,-1.9588,2.0465;1.4446,.22,-1.9743;-2.5845,-2.2526,1.7449;3.1946,-.5115,.8957;2.7476,-.9519,.1474;-2.5537,.4342,-1.2416;-2.6585,.5639,-.2774;-2.1192,-.427,-1.3261;-2.4351,.8665,1.5138;-3.1761,1.188,2.031;-2.2269,-.0335,1.8554;-.3508,2.7688,.7383;-.9057,2.1198,1.2014;.5734,2.4758,.8388;-.8051,2.2006,-1.6873;-1.5366,1.4752,-1.6042;-.6493,2.5358,-.723;2.3521,1.9585,.4188;3.0854,2.5606,.5586;2.6669,1.0599,.6964; 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 1119.9276093479 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 2.032e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 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 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:.255,-1.5936,-.2735;.053,-.3556,.3362;.3763,-2.5736,.7305;-.863,-1.918,-1.0744;1.4694,-1.4818,-1.0725;1.6469,-2.2783,-1.5777;1.9225,1.5365,-1.3452;2.7995,-.9178,1.6708;1.4545,1.1824,-2.1261;.0906,1.7534,-1.9621;-2.0256,-1.7038,2.3005;-1.1294,-1.9588,2.0465;1.4446,.22,-1.9743;-2.5845,-2.2526,1.7449;3.1946,-.5115,.8957;2.7476,-.9519,.1474;-2.5537,.4342,-1.2416;-2.6585,.5639,-.2774;-2.1192,-.427,-1.3261;-2.4351,.8665,1.5138;-3.1761,1.188,2.031;-2.2269,-.0335,1.8554;-.3508,2.7688,.7383;-.9057,2.1198,1.2014;.5734,2.4758,.8388;-.8051,2.2006,-1.6873;-1.5366,1.4752,-1.6042;-.6493,2.5358,-.723;2.3521,1.9585,.4188;3.0854,2.5606,.5586;2.6669,1.0599,.6964; -1010.56491196 1119.92760935 -2130.49252131 -3632.99251037 1502.49998907 -2014.94418892 1004.37927697 2.00615866 60.999788333022 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3984 -681.2990 -681.2861 -531.5298 -530.9052 -530.9016 -530.7935 -530.6595 -530.6075 -530.5594 -530.5577 -530.2860 -191.7217 -35.3087 -34.0205 -33.9449 -32.0901 -31.0729 -30.9394 -30.7285 -30.6118 -30.5291 -30.4172 -30.2352 -29.8985 -17.4174 -17.1740 -17.0809 -16.8070 -16.7751 -16.5839 -16.5613 -16.4821 -16.3045 -16.2256 -15.7109 -14.9433 -14.8248 -13.8489 -13.4689 -13.3753 -13.2004 -12.9904 -12.6773 -12.5611 -12.4350 -12.3188 -12.2500 -12.0214 -11.7321 -11.6544 -11.2213 -10.9784 -10.7894 -10.6513 -10.5895 -10.4644 -10.4101 -10.3906 -10.3313 -10.0330 2.3352 2.9641 3.5498 3.9149 4.1335 4.6540 5.3255 5.6734 5.9895 7.0328 7.2816 7.5787 7.6774 7.8913 8.2813 8.6818 9.0601 9.4237 9.6256 9.7077 10.0150 11.1574 13.1944 13.3888 13.6753 15.5637 20.2622 20.9980 22.4342 22.6863 23.0592 23.3511 23.5217 23.6507 24.1081 24.1609 24.5803 24.7450 25.0116 25.3711 25.8382 26.0456 26.2794 26.4239 26.9911 27.1710 27.6169 27.9198 27.9393 28.4324 28.8193 29.2597 29.3878 29.8404 30.2643 30.3710 30.7367 31.1844 31.4463 31.6540 31.9642 32.2660 32.4036 32.6740 32.8108 33.1234 33.4515 33.5952 33.7091 34.4268 34.6416 34.7894 35.0633 35.3093 35.7347 36.0839 36.8322 37.0792 37.5323 37.7918 37.8799 37.9499 38.2810 39.4720 39.9550 40.4785 40.7767 42.6410 45.7732 46.3916 46.4541 46.6595 46.8945 47.0299 47.3450 47.5357 47.6331 47.8375 47.8672 47.9946 48.0259 48.0719 48.1185 48.1617 48.2883 48.3225 48.4601 48.4920 48.6308 49.0437 49.2713 49.3452 49.4705 49.6648 49.7651 49.8701 50.2752 51.0355 51.2006 51.6973 52.6226 52.8146 53.2988 53.7160 53.8938 54.3086 54.5659 54.9335 56.4042 57.7227 63.4085 65.8361 66.3838 66.9429 67.4117 67.6765 68.0085 68.2292 68.7949 69.1645 69.4537 71.6755 72.5187 72.7093 72.7749 73.0269 73.3605 73.8691 74.1102 74.4479 75.1775 77.6601 78.3125 84.0719 88.3740 89.2183 89.4480 271.0831 686.8345 688.2266 691.2358 693.2948 693.5786 694.1749 694.5724 695.4056 698.1384 890.9582 891.2544 900.3330 -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 0.681906 -0.415832 -0.407758 -0.403307 -0.755434 0.441361 0.450447 0.436472 -0.887999 0.494344 -0.842857 0.473728 0.472111 0.435193 -0.858968 0.471163 -0.883492 0.456239 0.466638 -0.874692 0.431797 0.472454 -0.883292 0.458255 0.462304 -0.888747 0.492915 0.484606 -0.881232 0.432791 0.468886 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 4.3181 9.4158 9.4078 9.4033 8.7554 0.5586 0.5496 0.5635 8.8880 0.5057 8.8429 0.5263 0.5279 0.5648 8.8590 0.5288 8.8835 0.5438 0.5334 8.8747 0.5682 0.5275 8.8833 0.5417 0.5377 8.8887 0.5071 0.5154 8.8812 0.5672 0.5311 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 0.6819 -0.4158 -0.4078 -0.4033 -0.7554 0.4414 0.4504 0.4365 -0.8880 0.4943 -0.8429 0.4737 0.4721 0.4352 -0.8590 0.4712 -0.8835 0.4562 0.4666 -0.8747 0.4318 0.4725 -0.8833 0.4583 0.4623 -0.8887 0.4929 0.4846 -0.8812 0.4328 0.4689 3.6974 0.9783 0.9998 1.0151 1.8834 0.7850 0.8179 0.7923 1.6887 0.7824 1.7093 0.7828 0.7940 0.7920 1.6969 0.7975 1.6928 0.8138 0.7951 1.6900 0.7948 0.8010 1.6890 0.8046 0.8041 1.6951 0.7850 0.7936 1.6829 0.7943 0.8067 3.6974 0.9783 0.9998 1.0151 1.8834 0.7850 0.8179 0.7923 1.6887 0.7824 1.7093 0.7828 0.7940 0.7920 1.6969 0.7975 1.6928 0.8138 0.7951 1.6900 0.7948 0.8010 1.6890 0.8046 0.8041 1.6951 0.7850 0.7936 1.6829 0.7943 0.8067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9024 0.8988 0.8996 0.8479 0.7747 0.1015 0.1183 0.6911 0.1245 0.7896 0.2462 0.6879 0.5346 0.7149 0.7921 0.1498 0.6738 0.1781 0.6816 0.7105 0.2428 0.1284 0.7926 0.6445 0.7095 0.6935 0.2424 0.1055 0.5412 0.5496 0.7921 0.6240 0 1 0 2 0 3 0 4 4 5 4 12 4 15 6 8 6 28 7 14 8 9 8 12 9 25 10 11 10 13 10 21 14 15 14 30 16 17 16 18 16 26 17 19 19 20 19 21 22 23 22 24 22 27 24 28 25 26 25 27 28 29 28 30 -0.013916622 -1010.464428631651 0.24548 -0.18357 0.06191 14.45036 -14.42716 0.02320 2.39555 -1.37092 1.02464 1.02677 2.60984 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:.2552,-1.5934,-.2738;.0543,-.3553,.3363;.3769,-2.5727,.7315;-.8636,-1.9179,-1.0737;1.4697,-1.4819,-1.0734;1.6458,-2.2783,-1.5795;1.9221,1.5374,-1.3462;2.7998,-.9181,1.671;1.455,1.1824,-2.127;.0907,1.7524,-1.9618;-2.0225,-1.7036,2.3004;-1.1263,-1.9569,2.0448;1.4449,.2202,-1.9735;-2.5812,-2.2523,1.7446;3.1945,-.512,.8956;2.7475,-.9533,.1479;-2.5548,.4337,-1.2425;-2.6607,.5653,-.2789;-2.119,-.4271,-1.325;-2.436,.867,1.5146;-3.1765,1.1886,2.0324;-2.2273,-.033,1.8558;-.3501,2.7693,.7374;-.9078,2.1227,1.2002;.5727,2.4726,.8388;-.805,2.2,-1.6877;-1.5372,1.4754,-1.6055;-.6504,2.5351,-.723;2.3527,1.9587,.4187;3.0874,2.5582,.5623;2.6623,1.0589,.6991; 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 1119.8642913754 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 2.032e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 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:.2552,-1.5934,-.2738;.0543,-.3553,.3363;.3769,-2.5727,.7315;-.8636,-1.9179,-1.0737;1.4697,-1.4819,-1.0734;1.6458,-2.2783,-1.5795;1.9221,1.5374,-1.3462;2.7998,-.9181,1.671;1.455,1.1824,-2.127;.0907,1.7524,-1.9618;-2.0225,-1.7036,2.3004;-1.1263,-1.9569,2.0448;1.4449,.2202,-1.9735;-2.5812,-2.2523,1.7446;3.1945,-.512,.8956;2.7475,-.9533,.1479;-2.5548,.4337,-1.2425;-2.6607,.5653,-.2789;-2.119,-.4271,-1.325;-2.436,.867,1.5146;-3.1765,1.1886,2.0324;-2.2273,-.033,1.8558;-.3501,2.7693,.7374;-.9078,2.1227,1.2002;.5727,2.4726,.8388;-.805,2.2,-1.6877;-1.5372,1.4754,-1.6055;-.6504,2.5351,-.723;2.3527,1.9587,.4187;3.0874,2.5582,.5623;2.6623,1.0589,.6991; -1010.56491037 1119.86429138 -2130.42920175 -3632.85626527 1502.42706352 -2014.94163628 1004.37672591 2.00616122 60.999788643755 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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 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:.2552,-1.5934,-.2738;.0543,-.3553,.3363;.3769,-2.5727,.7315;-.8636,-1.9179,-1.0737;1.4697,-1.4819,-1.0734;1.6458,-2.2783,-1.5795;1.9221,1.5374,-1.3462;2.7998,-.9181,1.671;1.455,1.1824,-2.127;.0907,1.7524,-1.9618;-2.0225,-1.7036,2.3004;-1.1263,-1.9569,2.0448;1.4449,.2202,-1.9735;-2.5812,-2.2523,1.7446;3.1945,-.512,.8956;2.7475,-.9533,.1479;-2.5548,.4337,-1.2425;-2.6607,.5653,-.2789;-2.119,-.4271,-1.325;-2.436,.867,1.5146;-3.1765,1.1886,2.0324;-2.2273,-.033,1.8558;-.3501,2.7693,.7374;-.9078,2.1227,1.2002;.5727,2.4726,.8388;-.805,2.2,-1.6877;-1.5372,1.4754,-1.6055;-.6504,2.5351,-.723;2.3527,1.9587,.4187;3.0874,2.5582,.5623;2.6623,1.0589,.6991; 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 1119.8642913754 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 2.032e-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 0.011 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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