Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.302,-.005,1.3658;-3.2327,-.2216,1.2731;-1.9494,.1703,.4642;1.3578,.228,1.0586;-1.2275,-1.2233,2.1008;2.9664,-1.522,-3.9749;.9701,-1.6665,-1.3097;.6847,-2.5824,-1.3724;.9633,1.4645,.8656;.4249,1.7578,1.6468;1.6909,-1.5549,-1.9746;.3302,1.4027,.1237;-.4688,-1.7811,2.3712;-.4712,-1.821,3.3305;1.5657,-.8627,1.1483;.8213,-1.2687,1.7145;2.9774,-1.3641,-3.0279;3.894,-1.4317,-2.7497;-.7365,1.8766,2.8414;-1.5241,1.4112,2.5248;-1.0215,2.7178,3.2042;-1.7951,1.8351,-3.1309;-2.6819,1.822,-3.4974;-1.4083,2.6736,-3.3906;-.9601,.5259,-.9288;-1.302,1.01,-1.7115;-.4663,-.2385,-1.2636;1.4664,-1.2511,.2377; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.8232398613 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 2.438e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.025 sec 1 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 5 143.9946 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51.0570 61.7423 61.8685 63.2454 64.8061 65.0264 65.4519 65.8727 66.6859 68.1518 68.7875 68.9422 69.2961 69.8958 70.9996 71.7241 72.0431 72.4549 73.8679 76.7976 682.8140 683.8162 685.7649 686.2443 689.0645 690.5531 691.3411 692.0303 694.7898 1.0000000 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 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 H -0.880911 0.448678 0.469530 0.501147 0.465532 0.455746 -0.884118 0.451035 -0.885128 0.480303 0.486921 0.458032 -0.868720 0.452727 -0.882177 0.491188 -0.834512 0.456918 -0.856292 0.452361 0.447309 -0.832102 0.451884 0.452261 -0.915766 0.480076 0.455647 0.482435 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 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 H 8.8809 0.5513 0.5305 0.4989 0.5345 0.5443 8.8841 0.5490 8.8851 0.5197 0.5131 0.5420 8.8687 0.5473 8.8822 0.5088 8.8345 0.5431 8.8563 0.5476 0.5527 8.8321 0.5481 0.5477 8.9158 0.5199 0.5444 0.5176 8.0000 1.0000 1.0000 1.0000 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0.4423 0.6658 0.7742 0.7778 0.6344 0.1663 0.6298 0.6888 0.1644 0.1487 0.1175 0.7772 0.2153 0.5686 0.6249 0.7732 0.7163 0.7816 0.7775 0.7773 0.1410 0.6515 0.7134 0 1 0 2 0 4 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009795455 -686.861042490601 -1.73713 0.71015 -1.02698 0.02533 -0.10920 -0.08388 -2.20683 0.17826 -2.02857 2.27527 5.78326 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.6136335906 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 2.441e-02 Time for diagonalization 0.006 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 0.018 sec 1 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 5 143.9946 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0.1407 0.3179 0.4430 0.6659 0.7741 0.7776 0.6347 0.1665 0.6300 0.6892 0.1644 0.1485 0.1175 0.7773 0.2157 0.5681 0.6246 0.7733 0.7168 0.7816 0.7775 0.7774 0.1407 0.6521 0.7135 0 1 0 2 0 4 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009787977 -686.861041437399 -1.72864 0.70828 -1.02036 0.06226 -0.11992 -0.05765 -2.20854 0.18246 -2.02608 2.26925 5.76797 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2989,-.009,1.3673;-3.2301,-.2231,1.2746;-1.9489,.173,.4669;1.3544,.2213,1.0593;-1.2254,-1.2268,2.1105;2.9701,-1.5195,-3.9751;.9713,-1.6662,-1.3116;.6847,-2.5813,-1.3787;.9632,1.4618,.8675;.425,1.7561,1.648;1.6957,-1.5542,-1.9716;.3315,1.405,.1239;-.4673,-1.7849,2.3805;-.4669,-1.8226,3.3402;1.5599,-.8692,1.1482;.8183,-1.2746,1.7171;2.9822,-1.3674,-3.0284;3.8982,-1.4329,-2.7509;-.7371,1.8797,2.8431;-1.5244,1.4155,2.5246;-1.0221,2.7215,3.2032;-1.8003,1.8382,-3.1376;-2.6873,1.8218,-3.5026;-1.4153,2.6774,-3.4002;-.9612,.5308,-.9329;-1.302,1.0173,-1.7141;-.4628,-.2295,-1.2702;1.4611,-1.2573,.2379; 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 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(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 2.442e-02 Time for diagonalization 0.006 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 0.024 sec 1 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 5 143.9946 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51.0632 61.7827 61.8714 63.2331 64.7829 65.0074 65.4360 65.8525 66.6767 68.1940 68.8425 68.9471 69.2883 69.8931 70.9998 71.7097 72.0385 72.4481 73.9213 76.7633 682.8210 683.8178 685.7549 686.2366 689.0520 690.5397 691.3161 692.0156 694.7794 1.0000000 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 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 H -0.880771 0.448659 0.469422 0.501162 0.465814 0.455841 -0.884040 0.451110 -0.885082 0.480179 0.486901 0.457734 -0.868431 0.452837 -0.882558 0.491606 -0.834890 0.456923 -0.855960 0.451995 0.447286 -0.832129 0.451793 0.452060 -0.915433 0.479790 0.455400 0.482784 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 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 H 8.8808 0.5513 0.5306 0.4988 0.5342 0.5442 8.8840 0.5489 8.8851 0.5198 0.5131 0.5423 8.8684 0.5472 8.8826 0.5084 8.8349 0.5431 8.8560 0.5480 0.5527 8.8321 0.5482 0.5479 8.9154 0.5202 0.5446 0.5172 8.0000 1.0000 1.0000 1.0000 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0.1336 0.1406 0.3178 0.4433 0.6663 0.7741 0.7777 0.6348 0.1668 0.6302 0.6893 0.1641 0.1483 0.1172 0.7771 0.2157 0.5679 0.6242 0.7732 0.7169 0.7817 0.7776 0.7774 0.1405 0.6523 0.7142 0 1 0 2 0 4 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009780552 -686.861060716972 -1.73142 0.70846 -1.02296 0.04794 -0.12030 -0.07236 -2.20961 0.18538 -2.02423 2.26918 5.76781 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2963,-.0099,1.3684;-3.2274,-.2243,1.2753;-1.9465,.1722,.468;1.3521,.2161,1.0612;-1.2248,-1.2303,2.1171;2.9739,-1.5169,-3.9758;.9731,-1.6662,-1.313;.6832,-2.5799,-1.3847;.9642,1.4593,.8696;.4267,1.7554,1.6497;1.6979,-1.554,-1.9726;.3333,1.4059,.1255;-.4669,-1.7878,2.3884;-.4649,-1.8219,3.3481;1.5562,-.8733,1.1486;.8158,-1.2792,1.7195;2.9872,-1.3703,-3.0277;3.904,-1.4342,-2.7515;-.7373,1.8826,2.844;-1.5244,1.4172,2.5271;-1.0225,2.7255,3.2019;-1.8048,1.8422,-3.1421;-2.6917,1.8217,-3.5073;-1.4222,2.6809,-3.4082;-.9593,.5363,-.9364;-1.3043,1.0204,-1.7172;-.4655,-.2263,-1.2745;1.457,-1.2604,.2376; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 592.0129576654 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 2.440e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.093 sec Total time needed 0.172 sec 1 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 5 143.9946 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0.1402 0.3170 0.4442 0.6669 0.7742 0.7779 0.6350 0.1670 0.6307 0.6895 0.1637 0.1481 0.1166 0.7770 0.2159 0.5675 0.6236 0.7731 0.7172 0.7817 0.7778 0.7774 0.1400 0.6529 0.7152 0 1 0 2 0 4 2 24 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 10 16 11 24 12 13 12 15 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.009767342 -686.861069117479 -1.74269 0.71029 -1.03240 0.05023 -0.12532 -0.07509 -2.21911 0.19122 -2.02790 2.27681 5.78719 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 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 H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 591.4688563493 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 2.440e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.031 sec 1 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 5 143.9946 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AuxInfo=1/0/N:9,15,4;1;13;17;7;19;22;25/E:(1,2);;;;;;;/CRV:1.3,2.3,3.2;;;;;;;/rA:28nOHHH2HHOHO3HHHOHO3HOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.2938,-.0109,1.3704;-3.2247,-.2259,1.2772;-1.9443,.1687,.4698;1.3498,.2081,1.0622;-1.2238,-1.2331,2.1268;2.9806,-1.5139,-3.9759;.9738,-1.6667,-1.3162;.6839,-2.5802,-1.3915;.9651,1.4553,.8721;.4278,1.7537,1.6512;1.7016,-1.5538,-1.9725;.336,1.4065,.1263;-.4668,-1.7912,2.3986;-.4615,-1.8209,3.3584;1.5509,-.88,1.1482;.8121,-1.2857,1.722;2.9939,-1.3729,-3.0267;3.9112,-1.4367,-2.7511;-.7373,1.8865,2.846;-1.5243,1.4203,2.5302;-1.0225,2.731,3.2005;-1.8121,1.8464,-3.1487;-2.699,1.8215,-3.514;-1.4324,2.685,-3.4189;-.961,.5419,-.9404;-1.3045,1.0306,-1.7188;-.4639,-.2165,-1.2823;1.4508,-1.2659,.2362; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 591.4688563493 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 2.440e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.219 sec Total time needed 0.226 sec 1 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 5 143.9946 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