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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3408,-1.5384,-.5087;-.2413,-.6081,-1.387;.1056,-2.8162,-.926;1.7247,-1.263,-.4279;-.2111,-1.3694,.8756;-1.1963,-1.6158,.9712;-.0539,-.4453,1.3622;2.8075,1.597,.9974;1.2044,2.0996,-1.4045;.0494,.8076,2.0045;-.485,1.4605,1.5122;-1.4071,2.3813,.2633;-.7611,2.4494,-.487;.9685,1.1567,2.0566;-1.7064,3.2719,.4566;2.6054,1.6687,1.946;3.1707,1.0293,2.3836;.3273,2.3541,-1.7414;.0391,1.5723,-2.2215;-2.7207,-1.7594,1.0176;-3.0309,-1.0015,.4638;-3.0265,-2.5604,.5858;2.7154,1.166,-.7954;2.3822,.2482,-.7359;3.4742,1.1453,-1.3822;-3.1541,.313,-.6216;-2.5783,.0232,-1.3343;-2.691,1.0824,-.2461; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.6364957213 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 1.844e-02 Time for diagonalization 0.027 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 0.038 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3408,-1.5384,-.5087;-.2413,-.6081,-1.387;.1056,-2.8162,-.926;1.7247,-1.263,-.4279;-.2111,-1.3694,.8756;-1.1963,-1.6158,.9712;-.0539,-.4453,1.3622;2.8075,1.597,.9974;1.2044,2.0996,-1.4045;.0494,.8076,2.0045;-.485,1.4605,1.5122;-1.4071,2.3813,.2633;-.7611,2.4494,-.487;.9685,1.1567,2.0566;-1.7064,3.2719,.4566;2.6054,1.6687,1.946;3.1707,1.0293,2.3836;.3273,2.3541,-1.7414;.0391,1.5723,-2.2215;-2.7207,-1.7594,1.0176;-3.0309,-1.0015,.4638;-3.0265,-2.5604,.5858;2.7154,1.166,-.7954;2.3822,.2482,-.7359;3.4742,1.1453,-1.3822;-3.1541,.313,-.6216;-2.5783,.0232,-1.3343;-2.691,1.0824,-.2461; -934.26946029 951.63649572 -1885.90595601 -3191.34338893 1305.43743292 -1862.90310095 928.63364066 2.00606894 55.999983691970 55.999983691970 111.999967383939 -59.253372845400 -5.082673823251 -64.336046668650 0 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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 -681.9198 -681.6666 -681.2164 -531.4391 -531.0273 -530.9688 -530.7637 -530.6955 -530.6411 -530.4757 -530.3777 -192.2150 -35.6560 -34.4501 -34.1764 -31.4423 -31.4284 -31.0717 -30.8057 -30.6919 -30.5515 -30.2486 -30.0798 -17.8703 -17.3612 -17.2992 -16.9718 -16.6538 -16.6010 -16.5286 -16.4325 -16.2700 -15.9301 -15.3003 -14.9214 -13.7795 -13.7307 -13.4307 -13.0603 -12.8854 -12.7579 -12.5775 -12.3648 -12.3461 -12.1459 -11.9408 -11.6085 -11.4380 -11.2224 -11.1139 -10.7466 -10.5597 -10.4760 -10.4716 -10.2195 -10.1684 2.1074 2.8549 3.5832 3.6820 4.1640 4.9832 5.5072 6.2851 6.7217 7.0828 7.4719 7.6117 7.6979 8.2139 8.6010 8.9090 9.1534 9.3990 10.1442 10.6873 11.5932 12.8516 14.2456 15.0942 21.5614 22.1360 22.3367 22.6225 23.1409 23.5848 23.7513 23.8727 24.0997 24.3169 24.7829 24.8753 25.2411 25.6193 26.2556 26.4832 26.9399 27.1297 27.6427 27.8629 27.9867 28.6217 28.8742 29.3520 29.5670 30.0939 30.1862 30.6507 30.8955 31.0862 31.4132 31.5388 31.9407 32.1245 32.4621 32.7606 32.9451 33.1954 33.3386 33.4259 34.1361 34.3090 34.6696 35.2849 35.6600 36.3101 36.6842 36.7310 37.2554 37.5303 37.7227 38.7970 38.9481 39.5380 40.8787 42.0479 42.2478 45.1889 46.0010 46.4405 46.8164 47.1400 47.3467 47.5070 47.5833 47.6350 47.8249 47.8538 47.9195 48.0601 48.1008 48.1881 48.2207 48.2699 48.3630 48.4442 48.5953 48.6052 48.7225 48.8852 49.0737 49.3205 50.1496 50.5733 51.4993 52.0735 52.3893 52.7346 53.1062 53.2828 53.5999 54.2818 54.6486 55.1674 56.4382 60.5793 65.9887 66.2728 66.5900 67.1955 67.7296 68.4944 69.0529 69.1825 69.6406 69.8934 70.9924 72.9984 73.2188 73.4691 74.0147 75.0982 75.3287 75.9238 76.3119 80.9616 82.6890 87.9465 89.1463 89.5130 270.3852 687.5544 688.9413 689.6033 692.9705 693.2940 694.6757 695.8548 698.6258 890.2875 891.6140 899.3514 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.730398 -0.411617 -0.347497 -0.405614 -0.802320 0.514646 0.519546 0.453242 0.456280 -0.914261 0.460387 -0.881245 0.467531 0.463273 0.436853 -0.852374 0.427695 -0.862091 0.437239 -0.863528 0.465528 0.435995 -0.878638 0.484667 0.441793 -0.861487 0.431877 0.453720 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2696 9.4116 9.3475 9.4056 8.8023 0.4854 0.4805 0.5468 0.5437 8.9143 0.5396 8.8812 0.5325 0.5367 0.5631 8.8524 0.5723 8.8621 0.5628 8.8635 0.5345 0.5640 8.8786 0.5153 0.5582 8.8615 0.5681 0.5463 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7304 -0.4116 -0.3475 -0.4056 -0.8023 0.5146 0.5195 0.4532 0.4563 -0.9143 0.4604 -0.8812 0.4675 0.4633 0.4369 -0.8524 0.4277 -0.8621 0.4372 -0.8635 0.4655 0.4360 -0.8786 0.4847 0.4418 -0.8615 0.4319 0.4537 3.6167 0.9920 1.0675 1.0050 1.8285 0.7582 0.7482 0.8104 0.8086 1.6537 0.8091 1.6873 0.8060 0.8131 0.7914 1.6852 0.7978 1.6907 0.8022 1.6957 0.8074 0.7920 1.6921 0.7826 0.7879 1.6844 0.8057 0.8117 3.6167 0.9920 1.0675 1.0050 1.8285 0.7582 0.7482 0.8104 0.8086 1.6537 0.8091 1.6873 0.8060 0.8131 0.7914 1.6852 0.7978 1.6907 0.8022 1.6957 0.8074 0.7920 1.6921 0.7826 0.7879 1.6844 0.8057 0.8117 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8962 1.0358 0.8383 0.7573 0.1255 0.5365 0.4781 0.2147 0.2628 0.6976 0.1112 0.7004 0.1088 0.6773 0.6489 0.1278 0.6236 0.7887 0.1089 0.1781 0.1615 0.7980 0.7741 0.6428 0.7896 0.1629 0.6455 0.7859 0.7788 0.7031 0 1 0 2 0 3 0 4 3 23 4 5 4 6 5 19 6 9 7 15 7 22 8 17 8 22 9 10 9 13 10 11 11 12 11 14 11 27 12 17 13 15 15 16 17 18 19 20 19 21 20 25 22 23 22 24 25 26 25 27 -0.011727336 -934.182088438153 -3.34751 4.15703 0.80951 16.66774 -15.44497 1.22277 6.16626 -6.60248 -0.43622 1.52996 3.88884 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3405,-1.5387,-.5098;-.2415,-.6075,-1.3876;.1046,-2.8162,-.9269;1.7246,-1.264,-.4298;-.2113,-1.3694,.8744;-1.1966,-1.6153,.97;-.053,-.4457,1.3621;2.8089,1.596,.9974;1.2045,2.1026,-1.4045;.0501,.8073,2.0041;-.4852,1.4604,1.5131;-1.4073,2.3812,.2632;-.761,2.4496,-.4868;.9688,1.1571,2.056;-1.7069,3.2718,.4562;2.6061,1.6701,1.9456;3.1721,1.0326,2.3853;.3265,2.3536,-1.7411;.0401,1.5691,-2.2175;-2.7209,-1.7582,1.017;-3.0312,-1.0026,.4603;-3.0274,-2.5607,.5891;2.7148,1.1654,-.7951;2.3845,.2465,-.7337;3.4734,1.1457,-1.3822;-3.1555,.314,-.622;-2.5799,.0225,-1.3345;-2.6902,1.0816,-.2455; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.6193818206 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 1.846e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.127 sec Total time needed 0.155 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3405,-1.5387,-.5098;-.2415,-.6075,-1.3876;.1046,-2.8162,-.9269;1.7246,-1.264,-.4298;-.2113,-1.3694,.8744;-1.1966,-1.6153,.97;-.053,-.4457,1.3621;2.8089,1.596,.9974;1.2045,2.1026,-1.4045;.0501,.8073,2.0041;-.4852,1.4604,1.5131;-1.4073,2.3812,.2632;-.761,2.4496,-.4868;.9688,1.1571,2.056;-1.7069,3.2718,.4562;2.6061,1.6701,1.9456;3.1721,1.0326,2.3853;.3265,2.3536,-1.7411;.0401,1.5691,-2.2175;-2.7209,-1.7582,1.017;-3.0312,-1.0026,.4603;-3.0274,-2.5607,.5891;2.7148,1.1654,-.7951;2.3845,.2465,-.7337;3.4734,1.1457,-1.3822;-3.1555,.314,-.622;-2.5799,.0225,-1.3345;-2.6902,1.0816,-.2455; -934.26946394 951.61938182 -1885.88884576 -3191.31010673 1305.42126097 -1862.90375696 928.63429302 2.00606823 55.999984433972 55.999984433972 111.999968867944 -59.253468235062 -5.082682660631 -64.336150895693 0 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3402,-1.5389,-.5113;-.2425,-.6075,-1.3888;.1037,-2.8164,-.9279;1.7243,-1.2647,-.4327;-.2111,-1.369,.8729;-1.1966,-1.6147,.9688;-.0519,-.4455,1.3609;2.8105,1.5967,.9979;1.2044,2.1046,-1.4025;.0512,.8067,2.004;-.4844,1.4601,1.5138;-1.4078,2.3806,.2635;-.7618,2.4491,-.4869;.9697,1.157,2.056;-1.7085,3.2709,.4556;2.607,1.6721,1.9459;3.1744,1.037,2.3872;.3261,2.3525,-1.74;.0412,1.5647,-2.2118;-2.7204,-1.7575,1.0167;-3.0314,-1.0015,.4609;-3.0293,-2.5599,.5907;2.7167,1.1646,-.7932;2.383,.2467,-.7343;3.4737,1.1439,-1.3823;-3.1561,.3135,-.6227;-2.5819,.0225,-1.3367;-2.6907,1.0813,-.2469; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.5945111873 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 1.845e-02 Time for diagonalization 0.027 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.147 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 4 195.8014096 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.3402,-1.5389,-.5113;-.2425,-.6075,-1.3888;.1037,-2.8164,-.9279;1.7243,-1.2647,-.4327;-.2111,-1.369,.8729;-1.1966,-1.6147,.9688;-.0519,-.4455,1.3609;2.8105,1.5967,.9979;1.2044,2.1046,-1.4025;.0512,.8067,2.004;-.4844,1.4601,1.5138;-1.4078,2.3806,.2635;-.7618,2.4491,-.4869;.9697,1.157,2.056;-1.7085,3.2709,.4556;2.607,1.6721,1.9459;3.1744,1.037,2.3872;.3261,2.3525,-1.74;.0412,1.5647,-2.2118;-2.7204,-1.7575,1.0167;-3.0314,-1.0015,.4609;-3.0293,-2.5599,.5907;2.7167,1.1646,-.7932;2.383,.2467,-.7343;3.4737,1.1439,-1.3823;-3.1561,.3135,-.6227;-2.5819,.0225,-1.3367;-2.6907,1.0813,-.2469; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 951.5945111873 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 1.845e-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 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 195.8014096 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