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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0749,1.9059,-.7403;-.2635,1.8759,-.1526;-1.657,2.5658,-.3625;2.2075,1.1701,-2.142;-2.0676,-1.3297,1.5325;-2.0998,-1.1544,.5674;-1.7785,-.5702,-1.0476;-2.3641,-.6793,-1.7987;-2.6016,-.6429,1.9376;-1.5701,.4032,-.9754;2.5066,.7339,-1.3424;2.044,-.1325,-1.3281;1.0109,-1.5152,-1.0125;1.0236,-1.5335,-.0439;.0894,-1.3082,-1.2224;.5745,-.962,1.7996;-.3965,-1.1279,1.8095;.9422,-1.4281,2.5518;1.0467,1.6918,.7461;1.7109,1.4577,.0599;.9489,.8819,1.2709; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 393.0851473484 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 2.844e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0749,1.9059,-.7403;-.2635,1.8759,-.1526;-1.657,2.5658,-.3625;2.2075,1.1701,-2.142;-2.0676,-1.3297,1.5325;-2.0998,-1.1544,.5674;-1.7785,-.5702,-1.0476;-2.3641,-.6793,-1.7987;-2.6016,-.6429,1.9376;-1.5701,.4032,-.9754;2.5066,.7339,-1.3424;2.044,-.1325,-1.3281;1.0109,-1.5152,-1.0125;1.0236,-1.5335,-.0439;.0894,-1.3082,-1.2224;.5745,-.962,1.7996;-.3965,-1.1279,1.8095;.9422,-1.4281,2.5518;1.0467,1.6918,.7461;1.7109,1.4577,.0599;.9489,.8819,1.2709; -533.96698010 393.08514735 -927.05212745 -1519.37262735 592.32049990 -1064.74672438 530.77974428 2.00600482 34.999988745117 34.999988745117 69.999977490234 -35.081068584715 -3.125989564410 -38.207058149124 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.6082 -530.4500 -530.3966 -530.1025 -529.6707 -529.6335 -529.5678 -30.8166 -30.5043 -30.2318 -30.0128 -29.8703 -29.5106 -29.2502 -16.7927 -16.5455 -16.2650 -16.0657 -15.6944 -15.4799 -15.3525 -13.5206 -13.1250 -12.4556 -12.1161 -11.8059 -11.7067 -11.0636 -10.4624 -10.2855 -10.1916 -10.0320 -9.6770 -9.4557 -9.2579 2.5129 3.7131 3.9245 4.2372 4.4934 5.9315 6.4487 7.6607 7.8896 8.7170 8.9823 9.3624 9.5525 10.2662 22.0341 22.4726 22.9893 23.2545 23.8687 24.3260 24.5534 24.8012 25.3286 25.7487 26.0642 26.3333 26.6451 27.0913 27.3573 27.9661 28.3161 28.4847 29.2010 29.7179 30.2899 30.9953 31.2711 31.6186 32.2550 32.4924 32.7894 33.4898 33.8489 34.1715 34.6380 36.0205 36.9469 37.8338 38.5491 46.8829 47.6598 47.9748 48.1137 48.1827 48.4264 48.5056 48.5498 48.5999 48.6843 48.7940 48.9079 48.9878 49.1177 49.2200 49.2429 49.4766 49.7826 49.9311 50.6088 51.0030 52.2322 53.1937 53.3589 53.8258 54.4051 54.4577 55.1398 67.1331 68.0139 68.8179 69.2561 69.7069 70.0100 70.3199 73.5329 73.9183 74.6827 74.9586 75.2619 75.7608 77.6364 687.2583 688.7188 691.1825 693.7152 694.8200 694.9731 696.7578 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891777 0.461521 0.418676 0.413681 -0.861796 0.460263 -0.889065 0.429034 0.418258 0.468794 -0.866040 0.450169 -0.880625 0.438004 0.433233 -0.879901 0.457501 0.428190 -0.902200 0.452888 0.441193 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8918 0.5385 0.5813 0.5863 8.8618 0.5397 8.8891 0.5710 0.5817 0.5312 8.8660 0.5498 8.8806 0.5620 0.5668 8.8799 0.5425 0.5718 8.9022 0.5471 0.5588 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 -0.8918 0.4615 0.4187 0.4137 -0.8618 0.4603 -0.8891 0.4290 0.4183 0.4688 -0.8660 0.4502 -0.8806 0.4380 0.4332 -0.8799 0.4575 0.4282 -0.9022 0.4529 0.4412 1.6322 0.8162 0.8056 0.8091 1.6709 0.8089 1.6675 0.7981 0.8054 0.8056 1.6594 0.8219 1.6577 0.8221 0.8255 1.6678 0.8150 0.7985 1.6542 0.8198 0.8207 1.6322 0.8162 0.8056 0.8091 1.6709 0.8089 1.6675 0.7981 0.8054 0.8056 1.6594 0.8219 1.6577 0.8221 0.8255 1.6678 0.8150 0.7985 1.6542 0.8198 0.8207 0.0000 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 0.6022 0.8037 0.1922 0.2125 0.8087 0.6698 0.8050 0.1654 0.1380 0.7945 0.6072 0.6678 0.1511 0.1528 0.7273 0.7361 0.6474 0.7962 0.6697 0.7233 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007403491 -533.916265933415 -2.01553 0.15931 -1.85622 0.36529 -0.12509 0.24020 0.25045 0.03198 0.28243 1.89288 4.81133 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0748,1.9068,-.7417;-.2639,1.8758,-.1526;-1.6569,2.567,-.364;2.2135,1.1709,-2.139;-2.0657,-1.334,1.5312;-2.1002,-1.154,.5677;-1.7815,-.5688,-1.0495;-2.3654,-.678,-1.8017;-2.5997,-.6506,1.9398;-1.5744,.4052,-.9725;2.511,.7292,-1.3421;2.0409,-.1336,-1.3305;1.0101,-1.5172,-1.0109;1.0221,-1.5309,-.0423;.0901,-1.3046,-1.2212;.5748,-.9622,1.8007;-.397,-1.1244,1.8123;.9432,-1.4275,2.5529;1.047,1.6922,.7453;1.7092,1.4602,.0572;.9492,.881,1.2675; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.9683718353 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 2.849e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0748,1.9068,-.7417;-.2639,1.8758,-.1526;-1.6569,2.567,-.364;2.2135,1.1709,-2.139;-2.0657,-1.334,1.5312;-2.1002,-1.154,.5677;-1.7815,-.5688,-1.0495;-2.3654,-.678,-1.8017;-2.5997,-.6506,1.9398;-1.5744,.4052,-.9725;2.511,.7292,-1.3421;2.0409,-.1336,-1.3305;1.0101,-1.5172,-1.0109;1.0221,-1.5309,-.0423;.0901,-1.3046,-1.2212;.5748,-.9622,1.8007;-.397,-1.1244,1.8123;.9432,-1.4275,2.5529;1.047,1.6922,.7453;1.7092,1.4602,.0572;.9492,.881,1.2675; -533.96694846 392.96837184 -926.93532029 -1519.12757282 592.19225253 -1064.74881859 530.78187013 2.00600073 34.999985850383 34.999985850383 69.999971700765 -35.081233502402 -3.125952929393 -38.207186431795 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.6047 -530.4522 -530.3983 -530.1148 -529.6717 -529.6391 -529.5771 -30.8191 -30.5083 -30.2399 -30.0187 -29.8724 -29.5154 -29.2606 -16.7984 -16.5497 -16.2763 -16.0729 -15.6883 -15.4857 -15.3591 -13.5175 -13.1274 -12.4575 -12.1176 -11.8076 -11.7115 -11.0742 -10.4606 -10.2895 -10.1979 -10.0410 -9.6776 -9.4622 -9.2671 2.5109 3.7113 3.9210 4.2386 4.4895 5.9333 6.4440 7.6614 7.8889 8.7142 8.9787 9.3557 9.5407 10.2519 22.0588 22.4718 22.9878 23.2510 23.8606 24.3149 24.5577 24.7930 25.3355 25.7480 26.0606 26.3426 26.6540 27.0927 27.3664 27.9497 28.3238 28.4759 29.1955 29.7039 30.2793 30.9883 31.2641 31.6093 32.2513 32.4903 32.7832 33.4840 33.8430 34.1605 34.6340 36.0133 36.9394 37.8584 38.5689 46.8873 47.6620 47.9735 48.1099 48.1820 48.4195 48.5028 48.5502 48.5898 48.6880 48.7844 48.9052 48.9808 49.1052 49.2103 49.2454 49.4745 49.7791 49.9194 50.6077 51.0012 52.2029 53.1847 53.3624 53.8213 54.4065 54.4668 55.1565 67.1445 68.0435 68.8165 69.2724 69.7050 69.9993 70.2981 73.5238 73.9175 74.6955 74.9612 75.2542 75.7277 77.6020 687.2569 688.7064 691.1879 693.7163 694.8218 694.9871 696.7464 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891560 0.461285 0.418739 0.413496 -0.861473 0.460189 -0.889233 0.429186 0.418226 0.468512 -0.865831 0.449810 -0.880288 0.438128 0.432958 -0.879951 0.457449 0.428404 -0.901858 0.452568 0.441244 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8916 0.5387 0.5813 0.5865 8.8615 0.5398 8.8892 0.5708 0.5818 0.5315 8.8658 0.5502 8.8803 0.5619 0.5670 8.8800 0.5426 0.5716 8.9019 0.5474 0.5588 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 -0.8916 0.4613 0.4187 0.4135 -0.8615 0.4602 -0.8892 0.4292 0.4182 0.4685 -0.8658 0.4498 -0.8803 0.4381 0.4330 -0.8800 0.4574 0.4284 -0.9019 0.4526 0.4412 1.6326 0.8164 0.8056 0.8092 1.6713 0.8091 1.6671 0.7980 0.8053 0.8058 1.6595 0.8222 1.6582 0.8220 0.8257 1.6678 0.8151 0.7984 1.6546 0.8202 0.8207 1.6326 0.8164 0.8056 0.8092 1.6713 0.8091 1.6671 0.7980 0.8053 0.8058 1.6595 0.8222 1.6582 0.8220 0.8257 1.6678 0.8151 0.7984 1.6546 0.8202 0.8207 -0.0000 -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 0.6022 0.8037 0.1924 0.2126 0.8088 0.6701 0.8051 0.1656 0.1379 0.7943 0.6072 0.6677 0.1512 0.1532 0.7271 0.7364 0.6472 0.7960 0.6701 0.7232 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007400949 -533.916277561185 -2.02372 0.15978 -1.86394 0.38665 -0.12889 0.25777 0.25605 0.03420 0.29024 1.90393 4.83940 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.076,1.9092,-.7433;-.2637,1.8777,-.1555;-1.6576,2.5691,-.3639;2.2197,1.1672,-2.1394;-2.0627,-1.3396,1.5312;-2.1005,-1.1576,.569;-1.79,-.5637,-1.0496;-2.3682,-.6771,-1.8053;-2.5985,-.6603,1.9422;-1.5769,.4098,-.9769;2.5163,.7263,-1.3419;2.0452,-.1365,-1.3294;1.0074,-1.5137,-1.0081;1.0178,-1.5285,-.0394;.0872,-1.3018,-1.2182;.5738,-.9571,1.8045;-.3957,-1.1324,1.8117;.9482,-1.4248,2.5522;1.0465,1.6929,.7426;1.7113,1.4605,.0582;.9481,.883,1.2661; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.8414680470 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 2.849e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.009 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.076,1.9092,-.7433;-.2637,1.8777,-.1555;-1.6576,2.5691,-.3639;2.2197,1.1672,-2.1394;-2.0627,-1.3396,1.5312;-2.1005,-1.1576,.569;-1.79,-.5637,-1.0496;-2.3682,-.6771,-1.8053;-2.5985,-.6603,1.9422;-1.5769,.4098,-.9769;2.5163,.7263,-1.3419;2.0452,-.1365,-1.3294;1.0074,-1.5137,-1.0081;1.0178,-1.5285,-.0394;.0872,-1.3018,-1.2182;.5738,-.9571,1.8045;-.3957,-1.1324,1.8117;.9482,-1.4248,2.5522;1.0465,1.6929,.7426;1.7113,1.4605,.0582;.9481,.883,1.2661; -533.96689428 392.84146805 -926.80836232 -1518.87765270 592.06929038 -1064.74957384 530.78267956 2.00599909 34.999983490007 34.999983490007 69.999966980013 -35.081545056269 -3.125936500485 -38.207481556754 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.5897 -530.4489 -530.3981 -530.1093 -529.6799 -529.6325 -529.5745 -30.8128 -30.5046 -30.2406 -30.0134 -29.8715 -29.5181 -29.2621 -16.7946 -16.5561 -16.2835 -16.0669 -15.6861 -15.4888 -15.3593 -13.5100 -13.1278 -12.4557 -12.1096 -11.8093 -11.7036 -11.0715 -10.4511 -10.2964 -10.1958 -10.0328 -9.6801 -9.4647 -9.2638 2.5161 3.7136 3.9266 4.2484 4.4914 5.9233 6.4485 7.6635 7.8827 8.7123 8.9766 9.3710 9.5377 10.2567 22.0818 22.4753 22.9941 23.2498 23.8593 24.3155 24.5584 24.7809 25.3286 25.7443 26.0594 26.3512 26.6645 27.0858 27.3622 27.9340 28.3279 28.4560 29.2074 29.6927 30.2892 30.9995 31.2747 31.6073 32.2609 32.4915 32.7894 33.4970 33.8482 34.1625 34.6232 36.0143 36.9136 37.8559 38.5665 46.8905 47.6515 47.9793 48.1262 48.1843 48.4166 48.5157 48.5540 48.6009 48.6913 48.7911 48.9076 48.9756 49.1040 49.2100 49.2415 49.4734 49.7829 49.9198 50.6027 51.0188 52.2036 53.1893 53.3564 53.8350 54.4054 54.4735 55.1554 67.1272 68.0399 68.8181 69.2798 69.7239 70.0098 70.3061 73.5498 73.8796 74.6872 74.9590 75.2735 75.7571 77.6145 687.2669 688.7097 691.1799 693.7135 694.8045 694.9766 696.7379 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891617 0.461511 0.418790 0.413386 -0.861671 0.460363 -0.889960 0.429108 0.418666 0.468827 -0.865956 0.449895 -0.880001 0.437815 0.432555 -0.880326 0.457931 0.428392 -0.901837 0.452458 0.441670 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8916 0.5385 0.5812 0.5866 8.8617 0.5396 8.8900 0.5709 0.5813 0.5312 8.8660 0.5501 8.8800 0.5622 0.5674 8.8803 0.5421 0.5716 8.9018 0.5475 0.5583 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 -0.8916 0.4615 0.4188 0.4134 -0.8617 0.4604 -0.8900 0.4291 0.4187 0.4688 -0.8660 0.4499 -0.8800 0.4378 0.4326 -0.8803 0.4579 0.4284 -0.9018 0.4525 0.4417 1.6326 0.8160 0.8055 0.8093 1.6713 0.8090 1.6658 0.7981 0.8050 0.8054 1.6592 0.8220 1.6581 0.8223 0.8260 1.6674 0.8146 0.7984 1.6546 0.8204 0.8204 1.6326 0.8160 0.8055 0.8093 1.6713 0.8090 1.6658 0.7981 0.8050 0.8054 1.6592 0.8220 1.6581 0.8223 0.8260 1.6674 0.8146 0.7984 1.6546 0.8204 0.8204 0.0000 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 0.6022 0.8036 0.1924 0.2124 0.8089 0.6706 0.8048 0.1655 0.1373 0.7943 0.6068 0.6681 0.1506 0.1527 0.7271 0.7369 0.6467 0.7960 0.6708 0.7229 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007394505 -533.916290570884 -2.00963 0.15665 -1.85298 0.36600 -0.12443 0.24156 0.25022 0.03933 0.28954 1.89096 4.80643 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0765,1.9116,-.746;-.2634,1.8794,-.1594;-1.6571,2.5717,-.3654;2.2264,1.1614,-2.142;-2.0586,-1.3481,1.5301;-2.1,-1.1635,.5686;-1.7949,-.5587,-1.0497;-2.3709,-.6745,-1.8067;-2.5989,-.6739,1.9448;-1.5837,.4151,-.9761;2.521,.7241,-1.3417;2.0509,-.139,-1.3263;1.0038,-1.5098,-1.007;1.0153,-1.5247,-.0382;.0831,-1.2989,-1.216;.5748,-.957,1.8037;-.3957,-1.1268,1.8155;.9509,-1.4218,2.5523;1.0456,1.6928,.7397;1.7145,1.4583,.0603;.945,.8849,1.2661; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7863724930 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 2.851e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.018 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0765,1.9116,-.746;-.2634,1.8794,-.1594;-1.6571,2.5717,-.3654;2.2264,1.1614,-2.142;-2.0586,-1.3481,1.5301;-2.1,-1.1635,.5686;-1.7949,-.5587,-1.0497;-2.3709,-.6745,-1.8067;-2.5989,-.6739,1.9448;-1.5837,.4151,-.9761;2.521,.7241,-1.3417;2.0509,-.139,-1.3263;1.0038,-1.5098,-1.007;1.0153,-1.5247,-.0382;.0831,-1.2989,-1.216;.5748,-.957,1.8037;-.3957,-1.1268,1.8155;.9509,-1.4218,2.5523;1.0456,1.6928,.7397;1.7145,1.4583,.0603;.945,.8849,1.2661; -533.96689376 392.78637249 -926.75326625 -1518.77831844 592.02505219 -1064.74909061 530.78219685 2.00600001 34.999980695869 34.999980695869 69.999961391737 -35.081527067529 -3.125933045574 -38.207460113103 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.5749 -530.4630 -530.3965 -530.1048 -529.6697 -529.6204 -529.5795 -30.8082 -30.5021 -30.2397 -30.0088 -29.8618 -29.5107 -29.2593 -16.7884 -16.5571 -16.2909 -16.0639 -15.6830 -15.4873 -15.3494 -13.5041 -13.1270 -12.4519 -12.1053 -11.8052 -11.6946 -11.0632 -10.4421 -10.2970 -10.1989 -10.0292 -9.6787 -9.4583 -9.2563 2.5208 3.7160 3.9250 4.2537 4.4922 5.9322 6.4424 7.6610 7.8914 8.7093 8.9830 9.3693 9.5392 10.2655 22.0912 22.4799 22.9890 23.2524 23.8556 24.3143 24.5623 24.7724 25.3285 25.7448 26.0594 26.3535 26.6725 27.0842 27.3610 27.9187 28.3302 28.4539 29.2009 29.7046 30.2918 31.0127 31.2676 31.6090 32.2555 32.4881 32.7937 33.4955 33.8525 34.1754 34.6214 36.0099 36.9052 37.8552 38.5443 46.8956 47.6555 47.9812 48.1353 48.1900 48.4145 48.5097 48.5530 48.6061 48.7019 48.7944 48.9120 48.9741 49.1066 49.2123 49.2481 49.4841 49.7920 49.9225 50.6064 51.0176 52.2192 53.1927 53.3697 53.8405 54.4122 54.4797 55.1599 67.1471 68.0115 68.8018 69.2688 69.7341 69.9980 70.2948 73.4873 73.9065 74.6876 74.9587 75.2661 75.7672 77.6560 687.2650 688.7059 691.1818 693.7131 694.7913 694.9746 696.7325 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891354 0.461777 0.418651 0.413398 -0.861517 0.460486 -0.890140 0.428956 0.418702 0.468839 -0.866198 0.450044 -0.880517 0.438023 0.432497 -0.880267 0.457922 0.428433 -0.901861 0.452611 0.441513 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8914 0.5382 0.5813 0.5866 8.8615 0.5395 8.8901 0.5710 0.5813 0.5312 8.8662 0.5500 8.8805 0.5620 0.5675 8.8803 0.5421 0.5716 8.9019 0.5474 0.5585 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 -0.8914 0.4618 0.4187 0.4134 -0.8615 0.4605 -0.8901 0.4290 0.4187 0.4688 -0.8662 0.4500 -0.8805 0.4380 0.4325 -0.8803 0.4579 0.4284 -0.9019 0.4526 0.4415 1.6330 0.8157 0.8056 0.8093 1.6716 0.8089 1.6653 0.7982 0.8049 0.8054 1.6588 0.8218 1.6574 0.8222 0.8261 1.6676 0.8146 0.7984 1.6545 0.8202 0.8205 1.6330 0.8157 0.8056 0.8093 1.6716 0.8089 1.6653 0.7982 0.8049 0.8054 1.6588 0.8218 1.6574 0.8222 0.8261 1.6676 0.8146 0.7984 1.6545 0.8202 0.8205 0.0000 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 0.6023 0.8037 0.1927 0.2119 0.8089 0.6708 0.8047 0.1657 0.1370 0.7944 0.6066 0.6683 0.1501 0.1523 0.7266 0.7370 0.6464 0.7959 0.6711 0.7230 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007390464 -533.916294594461 -2.00927 0.15531 -1.85396 0.36422 -0.12312 0.24110 0.26593 0.03952 0.30545 1.89436 4.81507 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0767,1.9135,-.7479;-.2634,1.8803,-.1622;-1.6563,2.5739,-.3666;2.2373,1.1582,-2.1417;-2.0563,-1.3553,1.5295;-2.0993,-1.1669,.5683;-1.7979,-.5555,-1.0485;-2.3731,-.6716,-1.8061;-2.6011,-.6858,1.9478;-1.587,.4182,-.9753;2.5264,.7189,-1.3402;2.0492,-.1399,-1.326;1.0002,-1.5096,-1.0044;1.0119,-1.5198,-.0354;.0811,-1.2931,-1.2151;.5751,-.9537,1.805;-.3946,-1.1298,1.8149;.9532,-1.4191,2.5523;1.0453,1.6942,.7375;1.7133,1.4596,.057;.9445,.8858,1.2637; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.7231248567 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 2.848e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.011 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0767,1.9135,-.7479;-.2634,1.8803,-.1622;-1.6563,2.5739,-.3666;2.2373,1.1582,-2.1417;-2.0563,-1.3553,1.5295;-2.0993,-1.1669,.5683;-1.7979,-.5555,-1.0485;-2.3731,-.6716,-1.8061;-2.6011,-.6858,1.9478;-1.587,.4182,-.9753;2.5264,.7189,-1.3402;2.0492,-.1399,-1.326;1.0002,-1.5096,-1.0044;1.0119,-1.5198,-.0354;.0811,-1.2931,-1.2151;.5751,-.9537,1.805;-.3946,-1.1298,1.8149;.9532,-1.4191,2.5523;1.0453,1.6942,.7375;1.7133,1.4596,.057;.9445,.8858,1.2637; -533.96692239 392.72312486 -926.69004724 -1518.64949478 591.95944753 -1064.74672065 530.77979826 2.00600461 34.999978136700 34.999978136700 69.999956273401 -35.081159537385 -3.125909554405 -38.207069091790 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.5743 -530.4670 -530.3988 -530.1049 -529.6690 -529.6237 -529.5857 -30.8066 -30.5029 -30.2392 -30.0095 -29.8624 -29.5100 -29.2617 -16.7872 -16.5583 -16.2894 -16.0676 -15.6828 -15.4885 -15.3507 -13.5058 -13.1289 -12.4481 -12.1062 -11.8036 -11.6961 -11.0669 -10.4422 -10.2987 -10.1982 -10.0311 -9.6765 -9.4598 -9.2629 2.5198 3.7146 3.9179 4.2550 4.4857 5.9321 6.4429 7.6597 7.8901 8.7075 8.9888 9.3705 9.5350 10.2674 22.0967 22.4790 22.9913 23.2496 23.8504 24.3117 24.5617 24.7654 25.3401 25.7461 26.0560 26.3523 26.6805 27.0836 27.3639 27.9073 28.3327 28.4466 29.2038 29.6958 30.2949 31.0166 31.2704 31.6069 32.2513 32.4895 32.7908 33.5011 33.8457 34.1655 34.6141 36.0105 36.8861 37.8792 38.5611 46.8976 47.6522 47.9820 48.1354 48.1904 48.4144 48.5134 48.5578 48.6058 48.7032 48.7922 48.9117 48.9749 49.1033 49.2114 49.2484 49.4856 49.7906 49.9232 50.6088 51.0306 52.2083 53.1894 53.3698 53.8412 54.4131 54.4833 55.1748 67.1640 67.9889 68.7995 69.2832 69.7315 69.9987 70.2847 73.4669 73.9080 74.6800 74.9647 75.2586 75.7745 77.6722 687.2632 688.7065 691.1914 693.7176 694.7911 694.9963 696.7327 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891292 0.461713 0.418725 0.413244 -0.861517 0.460566 -0.890151 0.428959 0.418735 0.468828 -0.865910 0.449761 -0.880488 0.437990 0.432296 -0.880317 0.458095 0.428579 -0.901846 0.452301 0.441729 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8913 0.5383 0.5813 0.5868 8.8615 0.5394 8.8902 0.5710 0.5813 0.5312 8.8659 0.5502 8.8805 0.5620 0.5677 8.8803 0.5419 0.5714 8.9018 0.5477 0.5583 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 -0.8913 0.4617 0.4187 0.4132 -0.8615 0.4606 -0.8902 0.4290 0.4187 0.4688 -0.8659 0.4498 -0.8805 0.4380 0.4323 -0.8803 0.4581 0.4286 -0.9018 0.4523 0.4417 1.6332 0.8158 0.8055 0.8094 1.6716 0.8088 1.6652 0.7982 0.8049 0.8054 1.6589 0.8221 1.6574 0.8224 0.8263 1.6678 0.8144 0.7983 1.6545 0.8205 0.8203 1.6332 0.8158 0.8055 0.8094 1.6716 0.8088 1.6652 0.7982 0.8049 0.8054 1.6589 0.8221 1.6574 0.8224 0.8263 1.6678 0.8144 0.7983 1.6545 0.8205 0.8203 -0.0000 -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 0.6024 0.8037 0.1928 0.2119 0.8091 0.6708 0.8047 0.1658 0.1368 0.7944 0.6066 0.6683 0.1502 0.1526 0.7262 0.7371 0.6461 0.7958 0.6714 0.7227 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007389107 -533.916305668700 -2.01138 0.15446 -1.85692 0.37039 -0.12418 0.24622 0.26095 0.04268 0.30364 1.89762 4.82336 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0778,1.9177,-.7512;-.2647,1.8821,-.1655;-1.656,2.5784,-.3685;2.2536,1.1523,-2.1426;-2.0534,-1.3666,1.5279;-2.0987,-1.169,.5685;-1.8025,-.552,-1.0454;-2.3758,-.6674,-1.8045;-2.6048,-.7067,1.9528;-1.5892,.4214,-.9742;2.5324,.7137,-1.337;2.0501,-.142,-1.3254;.9947,-1.5064,-1.001;1.0063,-1.5164,-.032;.0766,-1.2872,-1.213;.5748,-.9485,1.8054;-.3938,-1.1311,1.8149;.9563,-1.4151,2.5502;1.0454,1.6961,.7335;1.714,1.4612,.0536;.9442,.8879,1.2601; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.6924118214 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 2.848e-02 Time for diagonalization 0.005 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 0.017 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0778,1.9177,-.7512;-.2647,1.8821,-.1655;-1.656,2.5784,-.3685;2.2536,1.1523,-2.1426;-2.0534,-1.3666,1.5279;-2.0987,-1.169,.5685;-1.8025,-.552,-1.0454;-2.3758,-.6674,-1.8045;-2.6048,-.7067,1.9528;-1.5892,.4214,-.9742;2.5324,.7137,-1.337;2.0501,-.142,-1.3254;.9947,-1.5064,-1.001;1.0063,-1.5164,-.032;.0766,-1.2872,-1.213;.5748,-.9485,1.8054;-.3938,-1.1311,1.8149;.9563,-1.4151,2.5502;1.0454,1.6961,.7335;1.714,1.4612,.0536;.9442,.8879,1.2601; -533.96697533 392.69241182 -926.65938715 -1518.59276482 591.93337767 -1064.74602103 530.77904570 2.00600613 34.999976302996 34.999976302996 69.999952605992 -35.081137344380 -3.125947072995 -38.207084417375 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.5771 -530.4604 -530.4001 -530.1022 -529.6639 -529.6209 -529.5789 -30.8054 -30.5023 -30.2370 -30.0072 -29.8596 -29.5056 -29.2577 -16.7844 -16.5573 -16.2870 -16.0617 -15.6817 -15.4868 -15.3482 -13.5065 -13.1291 -12.4447 -12.1055 -11.7993 -11.6937 -11.0624 -10.4428 -10.2963 -10.1964 -10.0277 -9.6733 -9.4548 -9.2609 2.5245 3.7146 3.9178 4.2628 4.4814 5.9353 6.4507 7.6672 7.8929 8.7158 8.9964 9.3760 9.5387 10.2691 22.1032 22.4828 22.9909 23.2553 23.8497 24.3121 24.5674 24.7681 25.3478 25.7502 26.0572 26.3577 26.6919 27.0830 27.3708 27.8941 28.3388 28.4466 29.2157 29.6948 30.3115 31.0330 31.2859 31.6156 32.2522 32.4867 32.7976 33.5163 33.8420 34.1645 34.6025 36.0105 36.8597 37.9020 38.5714 46.9018 47.6475 47.9839 48.1385 48.1931 48.4151 48.5189 48.5612 48.6055 48.7066 48.7955 48.9142 48.9802 49.1051 49.2175 49.2516 49.4881 49.7916 49.9268 50.6144 51.0454 52.2133 53.1848 53.3709 53.8492 54.4119 54.4871 55.1822 67.1832 68.0260 68.8130 69.3016 69.7267 69.9972 70.2844 73.4677 73.9167 74.6881 74.9702 75.2703 75.7836 77.6579 687.2677 688.7112 691.2114 693.7202 694.8054 695.0061 696.7355 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.891153 0.461692 0.418759 0.413144 -0.861573 0.460647 -0.890208 0.429063 0.418702 0.468883 -0.865859 0.449768 -0.880806 0.438016 0.432199 -0.880243 0.458178 0.428616 -0.901983 0.452265 0.441894 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8912 0.5383 0.5812 0.5869 8.8616 0.5394 8.8902 0.5709 0.5813 0.5311 8.8659 0.5502 8.8808 0.5620 0.5678 8.8802 0.5418 0.5714 8.9020 0.5477 0.5581 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 -0.8912 0.4617 0.4188 0.4131 -0.8616 0.4606 -0.8902 0.4291 0.4187 0.4689 -0.8659 0.4498 -0.8808 0.4380 0.4322 -0.8802 0.4582 0.4286 -0.9020 0.4523 0.4419 1.6335 0.8159 0.8055 0.8095 1.6715 0.8086 1.6652 0.7981 0.8049 0.8054 1.6589 0.8221 1.6569 0.8225 0.8264 1.6681 0.8143 0.7983 1.6544 0.8206 0.8201 1.6335 0.8159 0.8055 0.8095 1.6715 0.8086 1.6652 0.7981 0.8049 0.8054 1.6589 0.8221 1.6569 0.8225 0.8264 1.6681 0.8143 0.7983 1.6544 0.8206 0.8201 0.0000 -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 0.6026 0.8037 0.1929 0.2118 0.8092 0.6706 0.8048 0.1659 0.1369 0.7943 0.6065 0.6684 0.1501 0.1525 0.7257 0.7371 0.6459 0.7957 0.6715 0.7225 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007386800 -533.916313918289 -2.00551 0.15247 -1.85304 0.36664 -0.12330 0.24333 0.25821 0.04400 0.30221 1.89322 4.81219 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0805,1.9241,-.7559;-.262,1.8896,-.178;-1.6545,2.5864,-.3693;2.279,1.1419,-2.1444;-2.0491,-1.3844,1.5257;-2.097,-1.1768,.5685;-1.8092,-.5464,-1.0392;-2.3812,-.6606,-1.7995;-2.6121,-.7396,1.9578;-1.5959,.4271,-.968;2.5426,.7066,-1.3318;2.0527,-.145,-1.3207;.9866,-1.502,-.998;.9997,-1.5087,-.029;.0692,-1.2803,-1.2098;.5737,-.9406,1.806;-.3929,-1.134,1.815;.9605,-1.4089,2.5471;1.0453,1.6995,.7263;1.7154,1.4616,.0491;.9414,.893,1.2547; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.6042993380 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 2.851e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0805,1.9241,-.7559;-.262,1.8896,-.178;-1.6545,2.5864,-.3693;2.279,1.1419,-2.1444;-2.0491,-1.3844,1.5257;-2.097,-1.1768,.5685;-1.8092,-.5464,-1.0392;-2.3812,-.6606,-1.7995;-2.6121,-.7396,1.9578;-1.5959,.4271,-.968;2.5426,.7066,-1.3318;2.0527,-.145,-1.3207;.9866,-1.502,-.998;.9997,-1.5087,-.029;.0692,-1.2803,-1.2098;.5737,-.9406,1.806;-.3929,-1.134,1.815;.9605,-1.4089,2.5471;1.0453,1.6995,.7263;1.7154,1.4616,.0491;.9414,.893,1.2547; -533.96703238 392.60429934 -926.57133172 -1518.42327654 591.85194483 -1064.74652267 530.77949028 2.00600540 34.999973027540 34.999973027540 69.999946055080 -35.081266020382 -3.125996327336 -38.207262347718 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.5774 -530.4571 -530.3995 -530.0962 -529.6594 -529.6223 -529.5734 -30.8042 -30.5002 -30.2344 -30.0031 -29.8573 -29.5023 -29.2548 -16.7791 -16.5575 -16.2845 -16.0540 -15.6884 -15.4858 -15.3409 -13.5093 -13.1304 -12.4417 -12.1035 -11.7953 -11.6898 -11.0571 -10.4406 -10.2948 -10.1931 -10.0246 -9.6689 -9.4499 -9.2622 2.5323 3.7164 3.9178 4.2758 4.4745 5.9381 6.4602 7.6775 7.8973 8.7265 9.0019 9.3841 9.5412 10.2718 22.1075 22.4855 22.9908 23.2633 23.8498 24.3131 24.5671 24.7674 25.3632 25.7519 26.0550 26.3677 26.7065 27.0762 27.3804 27.8804 28.3503 28.4435 29.2283 29.6923 30.3321 31.0524 31.3038 31.6328 32.2551 32.4838 32.8111 33.5243 33.8311 34.1653 34.5968 36.0259 36.8216 37.9253 38.5859 46.9000 47.6409 47.9863 48.1434 48.1955 48.4173 48.5258 48.5678 48.6079 48.7124 48.8047 48.9153 48.9823 49.1088 49.2193 49.2513 49.4933 49.7936 49.9319 50.6183 51.0668 52.2317 53.1854 53.3606 53.8621 54.4147 54.4934 55.1932 67.2116 68.0713 68.8357 69.3115 69.7184 69.9825 70.2815 73.4839 73.9390 74.7089 74.9594 75.2797 75.7956 77.6535 687.2700 688.7171 691.2364 693.7271 694.8163 695.0191 696.7282 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890963 0.461858 0.418814 0.413187 -0.862049 0.460890 -0.890243 0.429137 0.418862 0.468956 -0.865927 0.449720 -0.881117 0.437875 0.432205 -0.880193 0.458390 0.428631 -0.902304 0.452176 0.442095 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8910 0.5381 0.5812 0.5868 8.8620 0.5391 8.8902 0.5709 0.5811 0.5310 8.8659 0.5503 8.8811 0.5621 0.5678 8.8802 0.5416 0.5714 8.9023 0.5478 0.5579 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 -0.8910 0.4619 0.4188 0.4132 -0.8620 0.4609 -0.8902 0.4291 0.4189 0.4690 -0.8659 0.4497 -0.8811 0.4379 0.4322 -0.8802 0.4584 0.4286 -0.9023 0.4522 0.4421 1.6341 0.8158 0.8054 0.8094 1.6710 0.8083 1.6653 0.7980 0.8048 0.8054 1.6587 0.8221 1.6565 0.8228 0.8265 1.6685 0.8141 0.7983 1.6540 0.8207 0.8199 1.6341 0.8158 0.8054 0.8094 1.6710 0.8083 1.6653 0.7980 0.8048 0.8054 1.6587 0.8221 1.6565 0.8228 0.8265 1.6685 0.8141 0.7983 1.6540 0.8207 0.8199 0.0000 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 0.6031 0.8037 0.1932 0.2113 0.8092 0.6702 0.8046 0.1660 0.1370 0.7943 0.6063 0.6684 0.1500 0.1525 0.7252 0.7370 0.6456 0.7957 0.6716 0.7225 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007381715 -533.916320498089 -1.99458 0.14875 -1.84583 0.35971 -0.12109 0.23862 0.25592 0.04468 0.30060 1.88531 4.79208 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0812,1.9295,-.759;-.2655,1.8923,-.1775;-1.6556,2.5912,-.3719;2.2962,1.1347,-2.1454;-2.047,-1.396,1.5247;-2.0961,-1.184,.5687;-1.8135,-.5415,-1.0336;-2.3854,-.6561,-1.794;-2.6179,-.7608,1.9599;-1.5973,.4317,-.9661;2.5491,.7014,-1.3286;2.0545,-.1477,-1.3183;.9827,-1.4999,-.9977;.9964,-1.5049,-.0286;.0654,-1.2771,-1.2087;.5725,-.9362,1.8058;-.3932,-1.1329,1.8157;.9619,-1.4049,2.5452;1.0471,1.7032,.72;1.718,1.4615,.0451;.9407,.8988,1.251; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5024187118 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 2.851e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0812,1.9295,-.759;-.2655,1.8923,-.1775;-1.6556,2.5912,-.3719;2.2962,1.1347,-2.1454;-2.047,-1.396,1.5247;-2.0961,-1.184,.5687;-1.8135,-.5415,-1.0336;-2.3854,-.6561,-1.794;-2.6179,-.7608,1.9599;-1.5973,.4317,-.9661;2.5491,.7014,-1.3286;2.0545,-.1477,-1.3183;.9827,-1.4999,-.9977;.9964,-1.5049,-.0286;.0654,-1.2771,-1.2087;.5725,-.9362,1.8058;-.3932,-1.1329,1.8157;.9619,-1.4049,2.5452;1.0471,1.7032,.72;1.718,1.4615,.0451;.9407,.8988,1.251; -533.96703199 392.50241871 -926.46945071 -1518.22308704 591.75363634 -1064.74854144 530.78150945 2.00600157 34.999970760310 34.999970760310 69.999941520620 -35.081538629339 -3.126020205918 -38.207558835258 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.5766 -530.4523 -530.3993 -530.0921 -529.6605 -529.6216 -529.5692 -30.8038 -30.4996 -30.2334 -30.0016 -29.8574 -29.5022 -29.2526 -16.7746 -16.5603 -16.2856 -16.0451 -15.6927 -15.4854 -15.3362 -13.5103 -13.1304 -12.4396 -12.1041 -11.7920 -11.6893 -11.0555 -10.4404 -10.2925 -10.1926 -10.0189 -9.6678 -9.4495 -9.2619 2.5363 3.7175 3.9205 4.2835 4.4730 5.9365 6.4587 7.6829 7.8986 8.7300 9.0083 9.3851 9.5456 10.2774 22.1060 22.4860 22.9916 23.2663 23.8509 24.3136 24.5745 24.7707 25.3654 25.7540 26.0549 26.3755 26.7178 27.0778 27.3823 27.8690 28.3563 28.4416 29.2249 29.6872 30.3479 31.0558 31.3215 31.6511 32.2555 32.4805 32.8105 33.5345 33.8322 34.1629 34.5868 36.0055 36.7978 37.9426 38.5882 46.9048 47.6360 47.9882 48.1498 48.1985 48.4161 48.5275 48.5688 48.6067 48.7157 48.8063 48.9178 48.9859 49.1117 49.2268 49.2510 49.4955 49.7932 49.9291 50.6208 51.0698 52.2344 53.1863 53.3681 53.8614 54.4189 54.4916 55.1818 67.2152 68.0943 68.8421 69.3306 69.7125 69.9845 70.2860 73.4944 73.9416 74.7141 74.9600 75.3075 75.8127 77.6460 687.2734 688.7161 691.2465 693.7241 694.8213 695.0307 696.7344 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890576 0.461843 0.418692 0.413342 -0.862319 0.461057 -0.890414 0.429087 0.418920 0.468981 -0.866112 0.449748 -0.881011 0.437853 0.432088 -0.880237 0.458389 0.428633 -0.902212 0.452321 0.441926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8906 0.5382 0.5813 0.5867 8.8623 0.5389 8.8904 0.5709 0.5811 0.5310 8.8661 0.5503 8.8810 0.5621 0.5679 8.8802 0.5416 0.5714 8.9022 0.5477 0.5581 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 -0.8906 0.4618 0.4187 0.4133 -0.8623 0.4611 -0.8904 0.4291 0.4189 0.4690 -0.8661 0.4497 -0.8810 0.4379 0.4321 -0.8802 0.4584 0.4286 -0.9022 0.4523 0.4419 1.6346 0.8157 0.8055 0.8093 1.6708 0.8082 1.6650 0.7980 0.8048 0.8055 1.6585 0.8220 1.6566 0.8229 0.8266 1.6683 0.8141 0.7982 1.6540 0.8206 0.8199 1.6346 0.8157 0.8055 0.8093 1.6708 0.8082 1.6650 0.7980 0.8048 0.8055 1.6585 0.8220 1.6566 0.8229 0.8266 1.6683 0.8141 0.7982 1.6540 0.8206 0.8199 0.0000 -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 0.6033 0.8038 0.1935 0.2111 0.8091 0.6701 0.8046 0.1659 0.1369 0.7944 0.6062 0.6682 0.1502 0.1525 0.7250 0.7372 0.6456 0.7957 0.6714 0.7230 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007376179 -533.916325416122 -1.99545 0.14932 -1.84613 0.35040 -0.11822 0.23218 0.25985 0.04242 0.30227 1.88507 4.79146 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0812,1.9295,-.759;-.2655,1.8923,-.1775;-1.6556,2.5912,-.3719;2.2962,1.1347,-2.1454;-2.047,-1.396,1.5247;-2.0961,-1.184,.5687;-1.8135,-.5415,-1.0336;-2.3854,-.6561,-1.794;-2.6179,-.7608,1.9599;-1.5973,.4317,-.9661;2.5491,.7014,-1.3286;2.0545,-.1477,-1.3183;.9827,-1.4999,-.9977;.9964,-1.5049,-.0286;.0654,-1.2771,-1.2087;.5725,-.9362,1.8058;-.3932,-1.1329,1.8157;.9619,-1.4049,2.5452;1.0471,1.7032,.72;1.718,1.4615,.0451;.9407,.8988,1.251; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 392.5024187118 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 2.851e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.0812,1.9295,-.759;-.2655,1.8923,-.1775;-1.6556,2.5912,-.3719;2.2962,1.1347,-2.1454;-2.047,-1.396,1.5247;-2.0961,-1.184,.5687;-1.8135,-.5415,-1.0336;-2.3854,-.6561,-1.794;-2.6179,-.7608,1.9599;-1.5973,.4317,-.9661;2.5491,.7014,-1.3286;2.0545,-.1477,-1.3183;.9827,-1.4999,-.9977;.9964,-1.5049,-.0286;.0654,-1.2771,-1.2087;.5725,-.9362,1.8058;-.3932,-1.1329,1.8157;.9619,-1.4049,2.5452;1.0471,1.7032,.72;1.718,1.4615,.0451;.9407,.8988,1.251; -533.96703693 392.50241871 -926.46945565 -1518.22344951 591.75399387 -1064.74886384 530.78182691 2.00600098 34.999970760612 34.999970760612 69.999941521223 -35.081547831471 -3.126020577379 -38.207568408851 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 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 -530.5768 -530.4525 -530.3980 -530.0952 -529.6612 -529.6228 -529.5688 -30.8039 -30.4997 -30.2335 -30.0020 -29.8578 -29.5025 -29.2528 -16.7748 -16.5603 -16.2856 -16.0458 -15.6930 -15.4855 -15.3364 -13.5105 -13.1305 -12.4398 -12.1043 -11.7922 -11.6897 -11.0558 -10.4405 -10.2924 -10.1923 -10.0200 -9.6682 -9.4497 -9.2622 2.5362 3.7175 3.9204 4.2834 4.4729 5.9364 6.4586 7.6827 7.8984 8.7298 9.0080 9.3850 9.5453 10.2769 22.1059 22.4858 22.9915 23.2661 23.8508 24.3134 24.5745 24.7705 25.3653 25.7538 26.0546 26.3754 26.7176 27.0777 27.3819 27.8689 28.3561 28.4414 29.2250 29.6870 30.3476 31.0559 31.3213 31.6508 32.2554 32.4804 32.8100 33.5342 33.8318 34.1627 34.5865 36.0053 36.7975 37.9424 38.5881 46.9046 47.6358 47.9881 48.1496 48.1983 48.4160 48.5275 48.5689 48.6062 48.7157 48.8056 48.9175 48.9857 49.1114 49.2267 49.2507 49.4952 49.7928 49.9287 50.6205 51.0695 52.2341 53.1860 53.3680 53.8614 54.4189 54.4913 55.1816 67.2149 68.0942 68.8421 69.3302 69.7123 69.9843 70.2857 73.4944 73.9414 74.7140 74.9597 75.3075 75.8122 77.6455 687.2734 688.7151 691.2461 693.7241 694.8213 695.0297 696.7334 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.890618 0.461853 0.418712 0.413349 -0.862321 0.461055 -0.890413 0.429088 0.418923 0.468986 -0.866125 0.449753 -0.881019 0.437855 0.432091 -0.880217 0.458379 0.428627 -0.902201 0.452315 0.441926 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8906 0.5381 0.5813 0.5867 8.8623 0.5389 8.8904 0.5709 0.5811 0.5310 8.8661 0.5502 8.8810 0.5621 0.5679 8.8802 0.5416 0.5714 8.9022 0.5477 0.5581 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 -0.8906 0.4619 0.4187 0.4133 -0.8623 0.4611 -0.8904 0.4291 0.4189 0.4690 -0.8661 0.4498 -0.8810 0.4379 0.4321 -0.8802 0.4584 0.4286 -0.9022 0.4523 0.4419 1.6346 0.8157 0.8055 0.8093 1.6708 0.8082 1.6650 0.7980 0.8048 0.8055 1.6585 0.8220 1.6566 0.8229 0.8266 1.6684 0.8141 0.7982 1.6540 0.8206 0.8199 1.6346 0.8157 0.8055 0.8093 1.6708 0.8082 1.6650 0.7980 0.8048 0.8055 1.6585 0.8220 1.6566 0.8229 0.8266 1.6684 0.8141 0.7982 1.6540 0.8206 0.8199 0.0000 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 0.6033 0.8038 0.1935 0.2111 0.8091 0.6701 0.8046 0.1659 0.1369 0.7944 0.6062 0.6682 0.1502 0.1525 0.7250 0.7372 0.6457 0.7957 0.6714 0.7230 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 18 19 18 20 -0.007376179 -533.916330356665 -1.99545 0.14928 -1.84616 0.35040 -0.11820 0.23219 0.25985 0.04249 0.30234 1.88511 4.79157