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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2046,-1.9453,.5605;-.9879,-2.8774,.6065;-.9988,-1.6692,-.355;.0996,2.3469,-1.7621;-1.1196,-1.1627,-2.6513;-.1399,-.926,1.6265;-.8891,1.8469,1.107;-1.8112,1.6132,1.2314;2.2227,-.0948,-.245;1.6904,.6057,-.6482;-.3738,1.1273,1.5688;2.0145,-.8729,-.7666;-.4938,-1.0483,-1.9349;-.3687,-.0816,-1.829;.0316,1.5156,-1.2919;-.3747,1.7113,-.3974;.4395,-.2378,2.0054;1.2152,-.231,1.4205; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4179070690 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 2.999e-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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2046,-1.9453,.5605;-.9879,-2.8774,.6065;-.9988,-1.6692,-.355;.0996,2.3469,-1.7621;-1.1196,-1.1627,-2.6513;-.1399,-.926,1.6265;-.8891,1.8469,1.107;-1.8112,1.6132,1.2314;2.2227,-.0948,-.245;1.6904,.6057,-.6482;-.3738,1.1273,1.5688;2.0145,-.8729,-.7666;-.4938,-1.0483,-1.9349;-.3687,-.0816,-1.829;.0316,1.5156,-1.2919;-.3747,1.7113,-.3974;.4395,-.2378,2.0054;1.2152,-.231,1.4205; -457.67782730 300.41790707 -758.09573437 -1229.23579560 471.14006123 -912.64709374 454.96926644 2.00595328 29.999976419809 29.999976419809 59.999952839617 -30.069777930238 -2.676980405034 -32.746758335272 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 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 -530.5668 -530.4841 -530.0262 -530.0218 -529.9720 -529.4414 -30.7722 -30.4135 -30.0888 -29.9895 -29.8647 -29.2545 -16.8135 -16.4574 -16.0546 -15.8380 -15.7838 -15.3337 -13.3918 -12.8781 -12.1660 -12.0094 -11.8859 -11.2502 -10.4668 -10.3049 -9.9581 -9.8209 -9.7344 -9.2504 2.5099 3.8219 4.0450 4.5877 4.6248 6.5168 7.2631 7.6111 8.6909 9.0155 9.4379 10.0106 22.2925 22.6047 23.3170 23.5485 23.8989 24.2688 24.8348 25.0641 26.0868 26.1569 26.5299 26.9214 27.3859 28.1187 28.2575 28.4673 29.3226 29.8172 30.6302 31.1587 31.8313 32.2253 32.6847 32.9028 33.9487 34.2840 35.0510 35.7210 37.7096 38.5140 46.6425 47.3562 48.1236 48.1813 48.3554 48.4892 48.5556 48.6405 48.7253 48.8290 48.8964 48.9526 49.0759 49.2697 49.4185 49.5872 49.8356 50.8110 52.1819 53.1608 53.2776 53.8306 54.3545 55.1913 66.3745 68.2532 69.0053 69.4556 69.6729 70.0637 73.3453 73.5698 74.4851 75.2072 75.4469 76.8783 687.3779 688.5255 691.6536 694.2007 694.6038 696.4052 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.869850 0.416051 0.447218 0.431319 0.422749 0.440757 -0.876388 0.421045 -0.849976 0.436269 0.462664 0.419863 -0.878428 0.460025 -0.895112 0.468663 -0.894678 0.437807 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8698 0.5839 0.5528 0.5687 0.5773 0.5592 8.8764 0.5790 8.8500 0.5637 0.5373 0.5801 8.8784 0.5400 8.8951 0.5313 8.8947 0.5622 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8698 0.4161 0.4472 0.4313 0.4227 0.4408 -0.8764 0.4210 -0.8500 0.4363 0.4627 0.4199 -0.8784 0.4600 -0.8951 0.4687 -0.8947 0.4378 1.6476 0.8069 0.8235 0.7967 0.8028 0.8282 1.6626 0.8035 1.6676 0.8234 0.8142 0.8092 1.6480 0.8091 1.6583 0.8070 1.6576 0.8266 1.6476 0.8069 0.8235 0.7967 0.8028 0.8282 1.6626 0.8035 1.6676 0.8234 0.8142 0.8092 1.6480 0.8091 1.6583 0.8070 1.6576 0.8266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8077 0.6801 0.1310 0.1411 0.7928 0.8017 0.6951 0.8022 0.6190 0.2049 0.7292 0.7994 0.1102 0.1964 0.6665 0.1373 0.5984 0.7170 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 10 16 12 13 13 14 14 15 16 17 -0.006002730 -457.636751267756 -1.13817 0.13242 -1.00575 -0.40715 0.13994 -0.26721 -1.96302 0.18696 -1.77606 2.05848 5.23223 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2037,-1.9465,.5596;-.9885,-2.8788,.6052;-.997,-1.6695,-.3554;.0943,2.3483,-1.7639;-1.1184,-1.1638,-2.6478;-.1421,-.9252,1.6272;-.8883,1.8492,1.1083;-1.811,1.6186,1.2328;2.2214,-.0979,-.2449;1.692,.605,-.6478;-.3753,1.1288,1.5715;2.0132,-.8731,-.7713;-.4888,-1.0491,-1.935;-.3662,-.0832,-1.8274;.0353,1.5175,-1.2895;-.3778,1.7093,-.3969;.4386,-.2363,2.0034;1.2139,-.2335,1.4171; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4398918583 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 3.009e-02 Time for diagonalization 0.004 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 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2037,-1.9465,.5596;-.9885,-2.8788,.6052;-.997,-1.6695,-.3554;.0943,2.3483,-1.7639;-1.1184,-1.1638,-2.6478;-.1421,-.9252,1.6272;-.8883,1.8492,1.1083;-1.811,1.6186,1.2328;2.2214,-.0979,-.2449;1.692,.605,-.6478;-.3753,1.1288,1.5715;2.0132,-.8731,-.7713;-.4888,-1.0491,-1.935;-.3662,-.0832,-1.8274;.0353,1.5175,-1.2895;-.3778,1.7093,-.3969;.4386,-.2363,2.0034;1.2139,-.2335,1.4171; -457.67787002 300.43989186 -758.11776187 -1229.28501770 471.16725582 -912.64557227 454.96770226 2.00595684 29.999976094287 29.999976094287 59.999952188574 -30.069543822793 -2.676974185346 -32.746518008140 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 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 -530.5592 -530.4905 -530.0270 -530.0220 -529.9678 -529.4386 -30.7670 -30.4160 -30.0869 -29.9857 -29.8628 -29.2483 -16.8112 -16.4584 -16.0588 -15.8380 -15.7753 -15.3240 -13.3811 -12.8823 -12.1664 -12.0138 -11.8801 -11.2471 -10.4581 -10.3107 -9.9586 -9.8204 -9.7306 -9.2448 2.5099 3.8182 4.0450 4.5950 4.6218 6.5220 7.2706 7.6043 8.6908 9.0191 9.4332 10.0112 22.2979 22.5971 23.3102 23.5602 23.8955 24.2743 24.8286 25.0644 26.0881 26.1539 26.5285 26.9247 27.3847 28.1111 28.2541 28.4745 29.3428 29.8310 30.6335 31.1610 31.8224 32.2325 32.7066 32.8849 33.9547 34.2629 35.0435 35.7287 37.6973 38.5126 46.6408 47.3563 48.1226 48.1742 48.3595 48.4928 48.5502 48.6417 48.7250 48.8261 48.8943 48.9503 49.0805 49.2744 49.4255 49.5893 49.8380 50.8211 52.1882 53.1825 53.2845 53.8248 54.3602 55.1963 66.3737 68.2443 69.0086 69.4513 69.6594 70.0396 73.3417 73.5726 74.4760 75.1986 75.4251 76.8762 687.3787 688.5114 691.6610 694.1929 694.6016 696.4023 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.869940 0.416128 0.447013 0.431207 0.422766 0.440818 -0.876224 0.420790 -0.850037 0.436638 0.462897 0.419878 -0.878016 0.459704 -0.895118 0.468490 -0.895000 0.438005 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8699 0.5839 0.5530 0.5688 0.5772 0.5592 8.8762 0.5792 8.8500 0.5634 0.5371 0.5801 8.8780 0.5403 8.8951 0.5315 8.8950 0.5620 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8699 0.4161 0.4470 0.4312 0.4228 0.4408 -0.8762 0.4208 -0.8500 0.4366 0.4629 0.4199 -0.8780 0.4597 -0.8951 0.4685 -0.8950 0.4380 1.6474 0.8068 0.8237 0.7969 0.8028 0.8281 1.6629 0.8037 1.6678 0.8230 0.8139 0.8092 1.6485 0.8095 1.6581 0.8071 1.6573 0.8265 1.6474 0.8068 0.8237 0.7969 0.8028 0.8281 1.6629 0.8037 1.6678 0.8230 0.8139 0.8092 1.6485 0.8095 1.6581 0.8071 1.6573 0.8265 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8077 0.6803 0.1307 0.1412 0.7929 0.8017 0.6953 0.8024 0.6188 0.2051 0.7290 0.7994 0.1106 0.1963 0.6669 0.1374 0.5983 0.7165 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 10 16 12 13 13 14 14 15 16 17 -0.006003228 -457.636756757885 -1.15861 0.13644 -1.02216 -0.40827 0.13896 -0.26931 -1.96454 0.18748 -1.77706 2.06768 5.25562 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2045,-1.9489,.5586;-.9892,-2.881,.6057;-.993,-1.6716,-.3552;.0907,2.3482,-1.7675;-1.1163,-1.1655,-2.6451;-.144,-.9253,1.6265;-.8892,1.8513,1.1104;-1.8118,1.6204,1.2345;2.2193,-.1012,-.2457;1.6921,.6046,-.6468;-.3752,1.1305,1.5722;2.0098,-.8732,-.7764;-.4848,-1.0504,-1.934;-.3623,-.0851,-1.8266;.0332,1.5198,-1.2881;-.3706,1.7161,-.3919;.4366,-.2356,2.0013;1.2109,-.2335,1.4132; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4313762051 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 3.002e-02 Time for diagonalization 0.010 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 0.018 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2045,-1.9489,.5586;-.9892,-2.881,.6057;-.993,-1.6716,-.3552;.0907,2.3482,-1.7675;-1.1163,-1.1655,-2.6451;-.144,-.9253,1.6265;-.8892,1.8513,1.1104;-1.8118,1.6204,1.2345;2.2193,-.1012,-.2457;1.6921,.6046,-.6468;-.3752,1.1305,1.5722;2.0098,-.8732,-.7764;-.4848,-1.0504,-1.934;-.3623,-.0851,-1.8266;.0332,1.5198,-1.2881;-.3706,1.7161,-.3919;.4366,-.2356,2.0013;1.2109,-.2335,1.4132; -457.67788306 300.43137621 -758.10925927 -1229.26763553 471.15837626 -912.64402555 454.96614248 2.00596031 29.999977601459 29.999977601459 59.999955202918 -30.069383943145 -2.676958732739 -32.746342675883 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 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 -530.5526 -530.4946 -530.0207 -530.0203 -529.9783 -529.4407 -30.7632 -30.4169 -30.0853 -29.9926 -29.8595 -29.2471 -16.8059 -16.4679 -16.0607 -15.8356 -15.7783 -15.3185 -13.3755 -12.8845 -12.1652 -12.0146 -11.8847 -11.2478 -10.4558 -10.3135 -9.9533 -9.8197 -9.7357 -9.2450 2.5080 3.8160 4.0472 4.5952 4.6224 6.5215 7.2556 7.6067 8.6915 9.0265 9.4312 10.0190 22.3022 22.6034 23.3004 23.5637 23.8913 24.2741 24.8230 25.0611 26.0855 26.1540 26.5288 26.9281 27.3812 28.1074 28.2438 28.4771 29.3490 29.8289 30.6344 31.1674 31.8365 32.2444 32.6978 32.9125 33.9658 34.2530 35.0310 35.7400 37.6853 38.5002 46.6352 47.3537 48.1250 48.1793 48.3591 48.4969 48.5435 48.6485 48.7279 48.8297 48.8935 48.9520 49.0801 49.2715 49.4264 49.5880 49.8352 50.8311 52.1920 53.1945 53.2981 53.8236 54.3609 55.1869 66.3449 68.2456 69.0100 69.4439 69.6595 70.0582 73.3265 73.5739 74.4853 75.2203 75.4393 76.8839 687.3827 688.5095 691.6565 694.1921 694.6053 696.4036 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.869942 0.416096 0.447008 0.430948 0.422934 0.440817 -0.876540 0.420952 -0.849790 0.436399 0.462974 0.420116 -0.877945 0.459741 -0.895470 0.468797 -0.895076 0.437981 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8699 0.5839 0.5530 0.5691 0.5771 0.5592 8.8765 0.5790 8.8498 0.5636 0.5370 0.5799 8.8779 0.5403 8.8955 0.5312 8.8951 0.5620 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8699 0.4161 0.4470 0.4309 0.4229 0.4408 -0.8765 0.4210 -0.8498 0.4364 0.4630 0.4201 -0.8779 0.4597 -0.8955 0.4688 -0.8951 0.4380 1.6473 0.8069 0.8237 0.7971 0.8027 0.8281 1.6624 0.8036 1.6683 0.8231 0.8137 0.8091 1.6488 0.8096 1.6574 0.8068 1.6573 0.8266 1.6473 0.8069 0.8237 0.7971 0.8027 0.8281 1.6624 0.8036 1.6683 0.8231 0.8137 0.8091 1.6488 0.8096 1.6574 0.8068 1.6573 0.8266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8077 0.6802 0.1306 0.1411 0.7930 0.8016 0.6954 0.8022 0.6187 0.2049 0.7293 0.7991 0.1109 0.1963 0.6672 0.1371 0.5980 0.7163 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 10 16 12 13 13 14 14 15 16 17 -0.006003409 -457.636761120750 -1.14869 0.13521 -1.01348 -0.40394 0.13578 -0.26816 -1.96636 0.18768 -1.77867 2.06464 5.24789 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.205,-1.9499,.5583;-.9886,-2.8818,.6063;-.992,-1.6731,-.3553;.0914,2.3483,-1.7655;-1.1141,-1.1662,-2.6456;-.1444,-.9254,1.6257;-.8879,1.8528,1.1107;-1.8108,1.6229,1.2355;2.2188,-.1015,-.2463;1.6928,.6051,-.6476;-.3742,1.1303,1.5703;2.0075,-.8738,-.7756;-.4837,-1.0502,-1.9336;-.3638,-.084,-1.8253;.0333,1.5201,-1.2875;-.3742,1.7159,-.3932;.4362,-.2363,2.0011;1.2101,-.2332,1.4128; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4358917413 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 3.004e-02 Time for diagonalization 0.004 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 0.011 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.205,-1.9499,.5583;-.9886,-2.8818,.6063;-.992,-1.6731,-.3553;.0914,2.3483,-1.7655;-1.1141,-1.1662,-2.6456;-.1444,-.9254,1.6257;-.8879,1.8528,1.1107;-1.8108,1.6229,1.2355;2.2188,-.1015,-.2463;1.6928,.6051,-.6476;-.3742,1.1303,1.5703;2.0075,-.8738,-.7756;-.4837,-1.0502,-1.9336;-.3638,-.084,-1.8253;.0333,1.5201,-1.2875;-.3742,1.7159,-.3932;.4362,-.2363,2.0011;1.2101,-.2332,1.4128; -457.67789039 300.43589174 -758.11378213 -1229.27325094 471.15946881 -912.64541605 454.96752566 2.00595727 29.999978869434 29.999978869434 59.999957738868 -30.069532188307 -2.676973760136 -32.746505948443 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 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 -530.5466 -530.5005 -530.0245 -530.0231 -529.9761 -529.4412 -30.7665 -30.4187 -30.0872 -29.9917 -29.8619 -29.2505 -16.8092 -16.4665 -16.0608 -15.8370 -15.7797 -15.3218 -13.3781 -12.8843 -12.1664 -12.0158 -11.8850 -11.2506 -10.4561 -10.3156 -9.9547 -9.8210 -9.7352 -9.2482 2.5086 3.8176 4.0462 4.5984 4.6217 6.5229 7.2577 7.6009 8.6901 9.0241 9.4296 10.0167 22.3008 22.6008 23.3049 23.5649 23.8913 24.2712 24.8270 25.0624 26.0845 26.1557 26.5332 26.9253 27.3839 28.1079 28.2458 28.4727 29.3521 29.8282 30.6329 31.1664 31.8345 32.2426 32.7025 32.9045 33.9620 34.2546 35.0290 35.7413 37.6967 38.5091 46.6323 47.3590 48.1237 48.1764 48.3581 48.4929 48.5452 48.6455 48.7272 48.8264 48.8922 48.9503 49.0777 49.2717 49.4236 49.5859 49.8379 50.8247 52.1877 53.1884 53.2965 53.8216 54.3573 55.1873 66.3438 68.2461 69.0142 69.4524 69.6591 70.0728 73.3319 73.5588 74.4883 75.2131 75.4279 76.8841 687.3854 688.5017 691.6564 694.1910 694.6058 696.4119 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.869853 0.416098 0.446964 0.430986 0.422971 0.440744 -0.876463 0.420902 -0.849851 0.436458 0.462860 0.420139 -0.878051 0.459728 -0.895231 0.468564 -0.894925 0.437961 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8699 0.5839 0.5530 0.5690 0.5770 0.5593 8.8765 0.5791 8.8499 0.5635 0.5371 0.5799 8.8781 0.5403 8.8952 0.5314 8.8949 0.5620 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8699 0.4161 0.4470 0.4310 0.4230 0.4407 -0.8765 0.4209 -0.8499 0.4365 0.4629 0.4201 -0.8781 0.4597 -0.8952 0.4686 -0.8949 0.4380 1.6475 0.8069 0.8237 0.7970 0.8026 0.8282 1.6625 0.8037 1.6683 0.8230 0.8139 0.8092 1.6487 0.8096 1.6577 0.8071 1.6575 0.8266 1.6475 0.8069 0.8237 0.7970 0.8026 0.8282 1.6625 0.8037 1.6683 0.8230 0.8139 0.8092 1.6487 0.8096 1.6577 0.8071 1.6575 0.8266 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8077 0.6803 0.1307 0.1411 0.7930 0.8015 0.6954 0.8023 0.6186 0.2050 0.7293 0.7990 0.1110 0.1965 0.6670 0.1373 0.5982 0.7163 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 10 16 12 13 13 14 14 15 16 17 -0.006004092 -457.636766530946 -1.15188 0.13591 -1.01596 -0.40390 0.13613 -0.26778 -1.96660 0.18762 -1.77897 2.06607 5.25152 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2046,-1.952,.5582;-.9874,-2.8838,.6061;-.9922,-1.6749,-.3553;.0891,2.3485,-1.7661;-1.1103,-1.1674,-2.6449;-.1459,-.9257,1.626;-.8864,1.8548,1.1116;-1.8101,1.6283,1.2368;2.2171,-.1029,-.2472;1.6934,.6056,-.6479;-.3753,1.1305,1.5714;2.0043,-.8741,-.7774;-.4807,-1.0502,-1.9324;-.3626,-.0836,-1.8242;.0328,1.5209,-1.2872;-.3744,1.7173,-.393;.4354,-.2362,1.9995;1.2092,-.2353,1.4111; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4598745716 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 3.004e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2046,-1.952,.5582;-.9874,-2.8838,.6061;-.9922,-1.6749,-.3553;.0891,2.3485,-1.7661;-1.1103,-1.1674,-2.6449;-.1459,-.9257,1.626;-.8864,1.8548,1.1116;-1.8101,1.6283,1.2368;2.2171,-.1029,-.2472;1.6934,.6056,-.6479;-.3753,1.1305,1.5714;2.0043,-.8741,-.7774;-.4807,-1.0502,-1.9324;-.3626,-.0836,-1.8242;.0328,1.5209,-1.2872;-.3744,1.7173,-.393;.4354,-.2362,1.9995;1.2092,-.2353,1.4111; -457.67791269 300.45987457 -758.13778726 -1229.32512092 471.18733366 -912.64565577 454.96774308 2.00595684 29.999979545801 29.999979545801 59.999959091603 -30.069572184426 -2.676991433012 -32.746563617438 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 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 -530.5458 -530.5008 -530.0221 -530.0212 -529.9736 -529.4377 -30.7658 -30.4173 -30.0854 -29.9895 -29.8605 -29.2479 -16.8072 -16.4651 -16.0597 -15.8350 -15.7782 -15.3203 -13.3772 -12.8837 -12.1652 -12.0146 -11.8833 -11.2471 -10.4554 -10.3150 -9.9531 -9.8190 -9.7333 -9.2450 2.5111 3.8173 4.0479 4.6047 4.6209 6.5273 7.2572 7.5996 8.6898 9.0276 9.4305 10.0201 22.2977 22.6002 23.3077 23.5673 23.8932 24.2733 24.8284 25.0620 26.0829 26.1591 26.5348 26.9250 27.3841 28.1023 28.2457 28.4738 29.3641 29.8311 30.6328 31.1736 31.8380 32.2478 32.7110 32.8959 33.9680 34.2537 35.0286 35.7509 37.6896 38.5107 46.6304 47.3594 48.1245 48.1782 48.3623 48.4950 48.5472 48.6471 48.7290 48.8276 48.8936 48.9510 49.0805 49.2739 49.4270 49.5869 49.8396 50.8302 52.1922 53.1888 53.2994 53.8179 54.3588 55.1826 66.3346 68.2439 69.0240 69.4605 69.6592 70.0791 73.3305 73.5514 74.4824 75.2211 75.4237 76.8914 687.3906 688.4964 691.6539 694.1911 694.6010 696.4116 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.869825 0.416066 0.446938 0.430938 0.422927 0.440821 -0.876474 0.420763 -0.849873 0.436516 0.462969 0.420232 -0.878060 0.459736 -0.895215 0.468572 -0.895102 0.438070 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8698 0.5839 0.5531 0.5691 0.5771 0.5592 8.8765 0.5792 8.8499 0.5635 0.5370 0.5798 8.8781 0.5403 8.8952 0.5314 8.8951 0.5619 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8698 0.4161 0.4469 0.4309 0.4229 0.4408 -0.8765 0.4208 -0.8499 0.4365 0.4630 0.4202 -0.8781 0.4597 -0.8952 0.4686 -0.8951 0.4381 1.6474 0.8069 0.8237 0.7971 0.8026 0.8281 1.6624 0.8037 1.6684 0.8229 0.8138 0.8092 1.6488 0.8095 1.6577 0.8071 1.6573 0.8265 1.6474 0.8069 0.8237 0.7971 0.8026 0.8281 1.6624 0.8037 1.6684 0.8229 0.8138 0.8092 1.6488 0.8095 1.6577 0.8071 1.6573 0.8265 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8077 0.6804 0.1306 0.1410 0.7931 0.8016 0.6955 0.8024 0.6185 0.2049 0.7295 0.7987 0.1111 0.1964 0.6669 0.1374 0.5983 0.7161 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 10 16 12 13 13 14 14 15 16 17 -0.006004158 -457.636769531974 -1.15683 0.13751 -1.01932 -0.40254 0.13588 -0.26666 -1.96633 0.18757 -1.77876 2.06739 5.25490 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2046,-1.952,.5582;-.9874,-2.8838,.6061;-.9922,-1.6749,-.3553;.0891,2.3485,-1.7661;-1.1103,-1.1674,-2.6449;-.1459,-.9257,1.626;-.8864,1.8548,1.1116;-1.8101,1.6283,1.2368;2.2171,-.1029,-.2472;1.6934,.6056,-.6479;-.3753,1.1305,1.5714;2.0043,-.8741,-.7774;-.4807,-1.0502,-1.9324;-.3626,-.0836,-1.8242;.0328,1.5209,-1.2872;-.3744,1.7173,-.393;.4354,-.2362,1.9995;1.2092,-.2353,1.4111; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4598745716 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 3.004e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.013 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 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.2046,-1.952,.5582;-.9874,-2.8838,.6061;-.9922,-1.6749,-.3553;.0891,2.3485,-1.7661;-1.1103,-1.1674,-2.6449;-.1459,-.9257,1.626;-.8864,1.8548,1.1116;-1.8101,1.6283,1.2368;2.2171,-.1029,-.2472;1.6934,.6056,-.6479;-.3753,1.1305,1.5714;2.0043,-.8741,-.7774;-.4807,-1.0502,-1.9324;-.3626,-.0836,-1.8242;.0328,1.5209,-1.2872;-.3744,1.7173,-.393;.4354,-.2362,1.9995;1.2092,-.2353,1.4111; -457.67791376 300.45987457 -758.13778833 -1229.32507959 471.18729126 -912.64571724 454.96780348 2.00595671 29.999979546177 29.999979546177 59.999959092353 -30.069574016917 -2.676991448250 -32.746565465167 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 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 -530.5468 -530.4993 -530.0212 -530.0201 -529.9746 -529.4391 -30.7657 -30.4170 -30.0854 -29.9896 -29.8603 -29.2481 -16.8071 -16.4649 -16.0597 -15.8345 -15.7783 -15.3205 -13.3771 -12.8834 -12.1652 -12.0145 -11.8834 -11.2471 -10.4555 -10.3146 -9.9526 -9.8190 -9.7335 -9.2452 2.5112 3.8173 4.0479 4.6048 4.6209 6.5274 7.2572 7.5998 8.6900 9.0278 9.4306 10.0203 22.2978 22.6004 23.3078 23.5674 23.8932 24.2734 24.8287 25.0621 26.0831 26.1591 26.5349 26.9250 27.3841 28.1024 28.2458 28.4737 29.3642 29.8311 30.6329 31.1735 31.8380 32.2480 32.7112 32.8962 33.9682 34.2537 35.0288 35.7510 37.6896 38.5106 46.6304 47.3596 48.1249 48.1784 48.3626 48.4951 48.5474 48.6473 48.7291 48.8276 48.8936 48.9510 49.0805 49.2739 49.4270 49.5869 49.8398 50.8303 52.1923 53.1890 53.2995 53.8180 54.3587 55.1826 66.3346 68.2440 69.0242 69.4605 69.6594 70.0790 73.3305 73.5517 74.4824 75.2213 75.4238 76.8916 687.3905 688.4967 691.6536 694.1918 694.6006 696.4117 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.869826 0.416065 0.446938 0.430942 0.422917 0.440828 -0.876445 0.420750 -0.849889 0.436525 0.462965 0.420239 -0.878040 0.459731 -0.895230 0.468575 -0.895125 0.438080 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.8698 0.5839 0.5531 0.5691 0.5771 0.5592 8.8764 0.5792 8.8499 0.5635 0.5370 0.5798 8.8780 0.5403 8.8952 0.5314 8.8951 0.5619 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.8698 0.4161 0.4469 0.4309 0.4229 0.4408 -0.8764 0.4208 -0.8499 0.4365 0.4630 0.4202 -0.8780 0.4597 -0.8952 0.4686 -0.8951 0.4381 1.6474 0.8069 0.8237 0.7971 0.8027 0.8281 1.6624 0.8038 1.6684 0.8229 0.8138 0.8092 1.6488 0.8095 1.6577 0.8071 1.6572 0.8265 1.6474 0.8069 0.8237 0.7971 0.8027 0.8281 1.6624 0.8038 1.6684 0.8229 0.8138 0.8092 1.6488 0.8095 1.6577 0.8071 1.6572 0.8265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8077 0.6804 0.1306 0.1410 0.7931 0.8016 0.6955 0.8024 0.6185 0.2049 0.7295 0.7987 0.1111 0.1964 0.6669 0.1374 0.5983 0.7161 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 10 16 12 13 13 14 14 15 16 17 -0.006004158 -457.636770601830 -1.15683 0.13757 -1.01927 -0.40254 0.13589 -0.26665 -1.96633 0.18755 -1.77878 2.06738 5.25486