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:-1.2549,-1.02,-.7306;-1.5576,-.0744,-.7815;-2.0431,-1.5619,-.7858;-1.2076,2.3219,2.2994;-.248,-.7291,1.1243;.2189,-1.4861,-1.5295;-2.0187,1.4963,-.6857;-1.6778,2.0617,-1.381;2.5901,-.6882,.1874;2.1453,-1.0385,-.6141;-1.5985,1.8273,.1514;3.1129,-1.4158,.5282;.3558,-.247,1.7023;1.2266,-.336,1.2585;-.7072,2.1691,1.4961;-.2196,1.3168,1.6392;1.1194,-1.6651,-1.8723;1.1882,-1.1843,-2.6976; 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 289.5167093573 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 3.060e-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 0.022 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 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:-1.2549,-1.02,-.7306;-1.5576,-.0744,-.7815;-2.0431,-1.5619,-.7858;-1.2076,2.3219,2.2994;-.248,-.7291,1.1243;.2189,-1.4861,-1.5295;-2.0187,1.4963,-.6857;-1.6778,2.0617,-1.381;2.5901,-.6882,.1874;2.1453,-1.0385,-.6141;-1.5985,1.8273,.1514;3.1129,-1.4158,.5282;.3558,-.247,1.7023;1.2266,-.336,1.2585;-.7072,2.1691,1.4961;-.2196,1.3168,1.6392;1.1194,-1.6651,-1.8723;1.1882,-1.1843,-2.6976; -457.67994800 289.51670936 -747.19665735 -1207.62472569 460.42806834 -912.65600475 454.97605676 2.00594293 30.000028490192 30.000028490192 60.000056980384 -30.072842169296 -2.678268151232 -32.751110320527 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 -530.4670 -530.1288 -530.1265 -529.8618 -529.7863 -529.5756 -30.6369 -30.2536 -30.0980 -29.8331 -29.6861 -29.2962 -16.5140 -16.2513 -16.1158 -15.7890 -15.7514 -15.3967 -13.4299 -12.6920 -12.3837 -11.9033 -11.6211 -11.0446 -10.3204 -10.0297 -9.9525 -9.7565 -9.5962 -9.4119 2.8628 3.8301 4.1733 4.5214 4.6921 6.0118 7.9823 8.2373 8.4351 9.3327 9.8286 10.2784 22.3834 22.7487 23.3978 23.6335 24.0397 24.3581 24.8355 25.6361 25.6782 25.8382 26.6753 26.9153 27.5449 27.7043 28.3388 28.6470 28.9358 29.8820 31.3051 31.7252 32.1763 32.5983 32.9701 33.2148 33.6366 33.8217 34.4744 35.2057 37.6158 38.3484 45.8985 48.0073 48.3212 48.3533 48.4822 48.5121 48.7079 48.7240 48.7871 48.8648 48.9765 49.1153 49.2426 49.2693 49.5153 49.5939 49.9002 50.7268 52.1479 52.9935 53.6302 53.8927 54.4651 54.6103 68.0674 68.8004 69.1682 69.4329 69.5562 69.8046 74.2795 74.7002 75.2252 75.5681 75.9264 76.8954 686.2595 690.7136 691.9647 694.7932 695.0324 696.3708 -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 -0.889079 0.465264 0.428437 0.418880 0.425701 0.459011 -0.878641 0.420211 -0.868228 0.449666 0.461170 0.416099 -0.895769 0.454098 -0.877580 0.461841 -0.868361 0.417281 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 8.8891 0.5347 0.5716 0.5811 0.5743 0.5410 8.8786 0.5798 8.8682 0.5503 0.5388 0.5839 8.8958 0.5459 8.8776 0.5382 8.8684 0.5827 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 -0.8891 0.4653 0.4284 0.4189 0.4257 0.4590 -0.8786 0.4202 -0.8682 0.4497 0.4612 0.4161 -0.8958 0.4541 -0.8776 0.4618 -0.8684 0.4173 1.6597 0.8111 0.7979 0.8050 0.8274 0.8100 1.6554 0.8036 1.6565 0.8218 0.8146 0.8066 1.6472 0.8192 1.6564 0.8129 1.6582 0.8060 1.6597 0.8111 0.7979 0.8050 0.8274 0.8100 1.6554 0.8036 1.6565 0.8218 0.8146 0.8066 1.6472 0.8192 1.6564 0.8129 1.6582 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6191 0.7958 0.1352 0.1881 0.8044 0.7514 0.6726 0.8038 0.6302 0.6700 0.8074 0.1480 0.1508 0.1839 0.6731 0.1778 0.6347 0.8061 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005476699 -457.638696850128 -0.69025 0.04991 -0.64035 -0.32355 0.05369 -0.26986 -0.81805 0.05394 -0.76411 1.03283 2.62524 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:-1.2577,-1.0166,-.7322;-1.5635,-.0717,-.7823;-2.0441,-1.5622,-.7833;-1.2028,2.3245,2.2943;-.2465,-.7293,1.119;.2199,-1.4872,-1.5314;-2.0236,1.4963,-.6836;-1.6834,2.0624,-1.3785;2.5935,-.6891,.1892;2.1496,-1.0401,-.6124;-1.6032,1.8259,.1538;3.1131,-1.4176,.532;.3552,-.2486,1.7008;1.2274,-.3373,1.2604;-.703,2.1683,1.4917;-.219,1.3143,1.6381;1.1208,-1.6654,-1.8718;1.1917,-1.18,-2.6949; 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 289.4834263814 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 3.057e-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 0.054 sec Total time needed 0.059 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:-1.2577,-1.0166,-.7322;-1.5635,-.0717,-.7823;-2.0441,-1.5622,-.7833;-1.2028,2.3245,2.2943;-.2465,-.7293,1.119;.2199,-1.4872,-1.5314;-2.0236,1.4963,-.6836;-1.6834,2.0624,-1.3785;2.5935,-.6891,.1892;2.1496,-1.0401,-.6124;-1.6032,1.8259,.1538;3.1131,-1.4176,.532;.3552,-.2486,1.7008;1.2274,-.3373,1.2604;-.703,2.1683,1.4917;-.219,1.3143,1.6381;1.1208,-1.6654,-1.8718;1.1917,-1.18,-2.6949; -457.67994611 289.48342638 -747.16337249 -1207.55834987 460.39497739 -912.65718900 454.97724290 2.00594030 30.000026851202 30.000026851202 60.000053702405 -30.072928827562 -2.678255293441 -32.751184121003 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 -530.4533 -530.1341 -530.1289 -529.8634 -529.7889 -529.5772 -30.6291 -30.2569 -30.0965 -29.8347 -29.6912 -29.2993 -16.5080 -16.2438 -16.1161 -15.7912 -15.7550 -15.3966 -13.4261 -12.6934 -12.3849 -11.9025 -11.6252 -11.0482 -10.3118 -10.0303 -9.9559 -9.7570 -9.5982 -9.4151 2.8639 3.8290 4.1744 4.5212 4.6933 6.0147 7.9728 8.2372 8.4378 9.3226 9.8307 10.2793 22.3821 22.7551 23.3930 23.6280 24.0384 24.3560 24.8249 25.6403 25.6845 25.8367 26.6848 26.9102 27.5471 27.7043 28.3437 28.6540 28.9434 29.8775 31.2927 31.7103 32.1752 32.5961 32.9778 33.2152 33.6229 33.8198 34.4737 35.2109 37.6263 38.3530 45.9028 48.0069 48.3157 48.3588 48.4773 48.5201 48.7057 48.7242 48.7916 48.8605 48.9772 49.1141 49.2366 49.2652 49.5143 49.5963 49.9013 50.7262 52.1447 52.9830 53.6302 53.8957 54.4752 54.6220 68.0496 68.7619 69.1682 69.4169 69.5537 69.8222 74.2402 74.6993 75.2038 75.5454 75.9511 76.9407 686.2632 690.6991 691.9693 694.7723 695.0296 696.3750 -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 -0.889369 0.465426 0.428188 0.418754 0.425761 0.458863 -0.878643 0.420351 -0.867972 0.449465 0.461125 0.416055 -0.895705 0.454019 -0.877493 0.461860 -0.867968 0.417282 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 8.8894 0.5346 0.5718 0.5812 0.5742 0.5411 8.8786 0.5796 8.8680 0.5505 0.5389 0.5839 8.8957 0.5460 8.8775 0.5381 8.8680 0.5827 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 -0.8894 0.4654 0.4282 0.4188 0.4258 0.4589 -0.8786 0.4204 -0.8680 0.4495 0.4611 0.4161 -0.8957 0.4540 -0.8775 0.4619 -0.8680 0.4173 1.6592 0.8109 0.7981 0.8051 0.8275 0.8101 1.6554 0.8035 1.6567 0.8219 0.8147 0.8066 1.6474 0.8193 1.6566 0.8128 1.6586 0.8060 1.6592 0.8109 0.7981 0.8051 0.8275 0.8101 1.6554 0.8035 1.6567 0.8219 0.8147 0.8066 1.6474 0.8193 1.6566 0.8128 1.6586 0.8060 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6186 0.7960 0.1345 0.1884 0.8045 0.7509 0.6735 0.8037 0.6300 0.6706 0.8075 0.1477 0.1503 0.1842 0.6736 0.1780 0.6345 0.8061 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005475190 -457.638706572740 -0.69173 0.05223 -0.63951 -0.32295 0.05500 -0.26795 -0.81025 0.05315 -0.75710 1.02663 2.60948 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:-1.2635,-1.01,-.7334;-1.5733,-.0655,-.7821;-2.047,-1.5605,-.7787;-1.1906,2.3238,2.2891;-.2459,-.7275,1.106;.224,-1.4849,-1.5334;-2.0381,1.4965,-.6771;-1.7056,2.0605,-1.3773;2.6022,-.6934,.1957;2.1572,-1.0427,-.6056;-1.6056,1.8268,.1539;3.1153,-1.4254,.54;.3524,-.253,1.6972;1.2269,-.3381,1.2617;-.696,2.1664,1.4838;-.2134,1.3108,1.6282;1.1247,-1.6652,-1.8705;1.2004,-1.1717,-2.6888; 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 289.3759487866 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 3.055e-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 0.010 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 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:-1.2635,-1.01,-.7334;-1.5733,-.0655,-.7821;-2.047,-1.5605,-.7787;-1.1906,2.3238,2.2891;-.2459,-.7275,1.106;.224,-1.4849,-1.5334;-2.0381,1.4965,-.6771;-1.7056,2.0605,-1.3773;2.6022,-.6934,.1957;2.1572,-1.0427,-.6056;-1.6056,1.8268,.1539;3.1153,-1.4254,.54;.3524,-.253,1.6972;1.2269,-.3381,1.2617;-.696,2.1664,1.4838;-.2134,1.3108,1.6282;1.1247,-1.6652,-1.8705;1.2004,-1.1717,-2.6888; -457.67995265 289.37594879 -747.05590143 -1207.33396681 460.27806538 -912.65648728 454.97653463 2.00594188 30.000020118017 30.000020118017 60.000040236033 -30.072658851522 -2.678189090521 -32.750847942043 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 -530.4395 -530.1494 -530.1376 -529.8646 -529.7979 -529.5889 -30.6222 -30.2675 -30.0958 -29.8437 -29.7005 -29.3078 -16.5039 -16.2365 -16.1208 -15.7961 -15.7582 -15.4008 -13.4251 -12.6976 -12.3881 -11.9089 -11.6361 -11.0612 -10.3031 -10.0339 -9.9677 -9.7600 -9.6089 -9.4216 2.8604 3.8209 4.1745 4.5168 4.6896 6.0233 7.9482 8.2312 8.4417 9.2983 9.8244 10.2717 22.3884 22.7681 23.3865 23.6181 24.0307 24.3551 24.8126 25.6445 25.6892 25.8404 26.7027 26.9102 27.5412 27.6945 28.3507 28.6738 28.9457 29.8634 31.2600 31.6761 32.1771 32.5804 32.9844 33.2319 33.6012 33.8139 34.4485 35.2234 37.6639 38.3524 45.8987 47.9937 48.3125 48.3613 48.4616 48.5269 48.6948 48.7211 48.7934 48.8535 48.9701 49.1028 49.2236 49.2596 49.5083 49.5931 49.9002 50.7248 52.1534 52.9834 53.6204 53.8924 54.4954 54.6529 68.0187 68.6946 69.1775 69.3938 69.5520 69.8168 74.1775 74.7062 75.1696 75.4537 75.9718 76.9855 686.2595 690.6733 691.9870 694.7259 695.0298 696.3867 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 -0.889764 0.465318 0.428070 0.418960 0.426010 0.458356 -0.878434 0.420284 -0.867536 0.448932 0.461251 0.416166 -0.895504 0.453648 -0.877615 0.461630 -0.867074 0.417301 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 8.8898 0.5347 0.5719 0.5810 0.5740 0.5416 8.8784 0.5797 8.8675 0.5511 0.5387 0.5838 8.8955 0.5464 8.8776 0.5384 8.8671 0.5827 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 -0.8898 0.4653 0.4281 0.4190 0.4260 0.4584 -0.8784 0.4203 -0.8675 0.4489 0.4613 0.4162 -0.8955 0.4536 -0.8776 0.4616 -0.8671 0.4173 1.6586 0.8109 0.7982 0.8049 0.8278 0.8106 1.6558 0.8035 1.6570 0.8223 0.8146 0.8065 1.6480 0.8195 1.6565 0.8131 1.6595 0.8059 1.6586 0.8109 0.7982 0.8049 0.8278 0.8106 1.6558 0.8035 1.6570 0.8223 0.8146 0.8065 1.6480 0.8195 1.6565 0.8131 1.6595 0.8059 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6178 0.7960 0.1330 0.1893 0.8044 0.7496 0.6755 0.8037 0.6294 0.6720 0.8075 0.1468 0.1495 0.1847 0.6746 0.1789 0.6339 0.8062 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005474146 -457.638720573643 -0.68348 0.05338 -0.63010 -0.31399 0.05450 -0.25949 -0.81464 0.05506 -0.75959 1.02046 2.59380 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:-1.2673,-1.0027,-.7359;-1.5867,-.0605,-.7801;-2.0461,-1.5603,-.7699;-1.1747,2.3289,2.2817;-.2467,-.7268,1.0893;.2295,-1.4806,-1.534;-2.0559,1.4971,-.6707;-1.7358,2.0627,-1.3757;2.6131,-.6998,.2038;2.1671,-1.0473,-.5972;-1.6113,1.8274,.1547;3.1191,-1.436,.5509;.3483,-.257,1.6881;1.2276,-.3487,1.2642;-.6867,2.1654,1.4731;-.2092,1.3066,1.6178;1.1306,-1.6609,-1.8688;1.2095,-1.1608,-2.6825; 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 289.3033246028 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 3.051e-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:-1.2673,-1.0027,-.7359;-1.5867,-.0605,-.7801;-2.0461,-1.5603,-.7699;-1.1747,2.3289,2.2817;-.2467,-.7268,1.0893;.2295,-1.4806,-1.534;-2.0559,1.4971,-.6707;-1.7358,2.0627,-1.3757;2.6131,-.6998,.2038;2.1671,-1.0473,-.5972;-1.6113,1.8274,.1547;3.1191,-1.436,.5509;.3483,-.257,1.6881;1.2276,-.3487,1.2642;-.6867,2.1654,1.4731;-.2092,1.3066,1.6178;1.1306,-1.6609,-1.8688;1.2095,-1.1608,-2.6825; -457.67998899 289.30332460 -746.98331359 -1207.18848806 460.20517447 -912.65377921 454.97379022 2.00594803 30.000012269448 30.000012269448 60.000024538896 -30.072227567936 -2.678146023869 -32.750373591805 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 -530.4310 -530.1561 -530.1384 -529.8648 -529.8062 -529.5907 -30.6162 -30.2701 -30.0927 -29.8462 -29.7025 -29.3080 -16.5000 -16.2317 -16.1142 -15.7982 -15.7567 -15.4032 -13.4249 -12.6995 -12.3852 -11.9100 -11.6394 -11.0646 -10.2979 -10.0306 -9.9742 -9.7574 -9.6115 -9.4277 2.8621 3.8161 4.1727 4.5194 4.6845 6.0366 7.9300 8.2273 8.4562 9.2822 9.8228 10.2686 22.3994 22.7786 23.3839 23.6144 24.0253 24.3536 24.8116 25.6560 25.6913 25.8374 26.7190 26.9037 27.5494 27.6851 28.3476 28.7098 28.9500 29.8496 31.2609 31.6590 32.1806 32.5736 32.9971 33.2343 33.5770 33.8043 34.4356 35.2218 37.7049 38.3517 45.8928 47.9818 48.3155 48.3670 48.4499 48.5354 48.6922 48.7249 48.7972 48.8536 48.9705 49.1003 49.2132 49.2639 49.5110 49.5959 49.9041 50.7390 52.1449 52.9855 53.6097 53.9014 54.5120 54.7012 68.0257 68.6462 69.1765 69.3835 69.5612 69.8266 74.1330 74.6952 75.1448 75.3958 76.0063 77.0064 686.2560 690.6548 692.0134 694.6891 695.0288 696.4063 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 -0.890046 0.465515 0.427905 0.418863 0.426291 0.458111 -0.878475 0.420332 -0.866826 0.448681 0.461248 0.415974 -0.895923 0.453235 -0.877602 0.461811 -0.866653 0.417558 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 8.8900 0.5345 0.5721 0.5811 0.5737 0.5419 8.8785 0.5797 8.8668 0.5513 0.5388 0.5840 8.8959 0.5468 8.8776 0.5382 8.8667 0.5824 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 -0.8900 0.4655 0.4279 0.4189 0.4263 0.4581 -0.8785 0.4203 -0.8668 0.4487 0.4612 0.4160 -0.8959 0.4532 -0.8776 0.4618 -0.8667 0.4176 1.6585 0.8106 0.7983 0.8049 0.8281 0.8107 1.6558 0.8035 1.6577 0.8225 0.8145 0.8066 1.6476 0.8199 1.6566 0.8128 1.6600 0.8057 1.6585 0.8106 0.7983 0.8049 0.8281 0.8107 1.6558 0.8035 1.6577 0.8225 0.8145 0.8066 1.6476 0.8199 1.6566 0.8128 1.6600 0.8057 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6170 0.7961 0.1314 0.1899 0.8045 0.7478 0.6772 0.8036 0.6287 0.6730 0.8077 0.1466 0.1485 0.1852 0.6753 0.1793 0.6333 0.8061 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005472805 -457.638729596578 -0.68380 0.05647 -0.62733 -0.31581 0.05568 -0.26013 -0.79895 0.05104 -0.74792 1.01024 2.56784 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:-1.2676,-.9967,-.7363;-1.5942,-.057,-.7803;-2.0431,-1.559,-.7605;-1.1556,2.338,2.2728;-.2488,-.7246,1.0705;.2346,-1.4728,-1.5334;-2.0767,1.4962,-.6635;-1.7735,2.0674,-1.3718;2.6228,-.7133,.2167;2.1796,-1.0517,-.5893;-1.6224,1.8272,.157;3.1242,-1.4542,.561;.3439,-.2627,1.6777;1.2266,-.3541,1.2615;-.677,2.1641,1.4602;-.2053,1.3023,1.6071;1.1367,-1.6531,-1.8652;1.22,-1.1491,-2.6755; 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 289.3244901093 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 3.060e-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 0.018 sec Total time needed 0.023 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:-1.2676,-.9967,-.7363;-1.5942,-.057,-.7803;-2.0431,-1.559,-.7605;-1.1556,2.338,2.2728;-.2488,-.7246,1.0705;.2346,-1.4728,-1.5334;-2.0767,1.4962,-.6635;-1.7735,2.0674,-1.3718;2.6228,-.7133,.2167;2.1796,-1.0517,-.5893;-1.6224,1.8272,.157;3.1242,-1.4542,.561;.3439,-.2627,1.6777;1.2266,-.3541,1.2615;-.677,2.1641,1.4602;-.2053,1.3023,1.6071;1.1367,-1.6531,-1.8652;1.22,-1.1491,-2.6755; -457.68009558 289.32449011 -747.00458569 -1207.23411936 460.22953367 -912.65156404 454.97146845 2.00595340 30.000004351850 30.000004351850 60.000008703701 -30.072026338395 -2.678186873999 -32.750213212394 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 -530.4394 -530.1614 -530.1299 -529.8583 -529.8051 -529.5786 -30.6184 -30.2687 -30.0905 -29.8445 -29.6979 -29.2980 -16.5049 -16.2332 -16.1063 -15.8014 -15.7522 -15.4001 -13.4282 -12.6963 -12.3778 -11.9125 -11.6344 -11.0576 -10.3030 -10.0265 -9.9781 -9.7512 -9.6095 -9.4177 2.8663 3.8129 4.1731 4.5256 4.6815 6.0679 7.9214 8.2250 8.4836 9.2747 9.8180 10.2665 22.4033 22.8000 23.3828 23.6131 24.0208 24.3578 24.8147 25.6628 25.6949 25.8397 26.7249 26.8970 27.5521 27.6711 28.3356 28.7725 28.9601 29.8519 31.2506 31.6575 32.1710 32.5884 32.9969 33.2352 33.5686 33.7978 34.4339 35.2309 37.7729 38.3296 45.8885 47.9718 48.3236 48.3664 48.4479 48.5407 48.6963 48.7294 48.7981 48.8554 48.9753 49.1023 49.2103 49.2697 49.5196 49.6020 49.9144 50.7621 52.1672 52.9905 53.6073 53.9022 54.5354 54.7489 68.0547 68.6410 69.1656 69.3671 69.5685 69.8331 74.0930 74.6636 75.1736 75.3564 76.0062 76.9947 686.2530 690.6453 692.0500 694.6572 695.0209 696.4252 -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 -0.889881 0.465600 0.428166 0.418673 0.426736 0.458087 -0.878359 0.420247 -0.866727 0.448668 0.461067 0.416082 -0.896816 0.453265 -0.877550 0.461660 -0.866623 0.417705 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 8.8899 0.5344 0.5718 0.5813 0.5733 0.5419 8.8784 0.5798 8.8667 0.5513 0.5389 0.5839 8.8968 0.5467 8.8775 0.5383 8.8666 0.5823 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 -0.8899 0.4656 0.4282 0.4187 0.4267 0.4581 -0.8784 0.4202 -0.8667 0.4487 0.4611 0.4161 -0.8968 0.4533 -0.8775 0.4617 -0.8666 0.4177 1.6594 0.8106 0.7980 0.8051 0.8284 0.8106 1.6559 0.8036 1.6577 0.8223 0.8146 0.8066 1.6470 0.8199 1.6566 0.8131 1.6599 0.8055 1.6594 0.8106 0.7980 0.8051 0.8284 0.8106 1.6559 0.8036 1.6577 0.8223 0.8146 0.8066 1.6470 0.8199 1.6566 0.8131 1.6599 0.8055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6168 0.7959 0.1303 0.1901 0.8046 0.7457 0.6782 0.8036 0.6285 0.6737 0.8076 0.1460 0.1476 0.1855 0.6757 0.1802 0.6327 0.8060 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005474894 -457.638737769003 -0.68428 0.05718 -0.62711 -0.29696 0.05022 -0.24673 -0.79939 0.04814 -0.75125 1.00922 2.56522 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:-1.2644,-.9936,-.7376;-1.5962,-.0563,-.7823;-2.038,-1.5589,-.7545;-1.1394,2.3437,2.2679;-.2497,-.7235,1.0604;.2387,-1.4637,-1.5314;-2.0941,1.4946,-.6577;-1.8079,2.0715,-1.3684;2.6286,-.7265,.2269;2.1864,-1.0591,-.5821;-1.6313,1.8275,.157;3.1261,-1.4703,.5697;.3417,-.2634,1.67;1.2282,-.3645,1.2634;-.6723,2.1658,1.4498;-.1999,1.3038,1.5929;1.1411,-1.643,-1.863;1.2267,-1.1374,-2.6721; 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 289.3697056958 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 3.068e-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 0.012 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 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:-1.2644,-.9936,-.7376;-1.5962,-.0563,-.7823;-2.038,-1.5589,-.7545;-1.1394,2.3437,2.2679;-.2497,-.7235,1.0604;.2387,-1.4637,-1.5314;-2.0941,1.4946,-.6577;-1.8079,2.0715,-1.3684;2.6286,-.7265,.2269;2.1864,-1.0591,-.5821;-1.6313,1.8275,.157;3.1261,-1.4703,.5697;.3417,-.2634,1.67;1.2282,-.3645,1.2634;-.6723,2.1658,1.4498;-.1999,1.3038,1.5929;1.1411,-1.643,-1.863;1.2267,-1.1374,-2.6721; -457.68018244 289.36970570 -747.04988813 -1207.32950557 460.27961744 -912.65389900 454.97371657 2.00594862 30.000000852588 30.000000852588 60.000001705177 -30.072449536144 -2.678278067236 -32.750727603380 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 -530.4501 -530.1546 -530.1318 -529.8538 -529.7990 -529.5646 -30.6251 -30.2640 -30.0912 -29.8418 -29.6946 -29.2890 -16.5116 -16.2391 -16.1065 -15.8049 -15.7496 -15.3964 -13.4329 -12.6939 -12.3722 -11.9118 -11.6260 -11.0467 -10.3119 -10.0256 -9.9744 -9.7467 -9.6025 -9.4115 2.8702 3.8155 4.1747 4.5314 4.6847 6.0870 7.9297 8.2270 8.5033 9.2856 9.8151 10.2682 22.4038 22.8039 23.3850 23.6143 24.0184 24.3612 24.8233 25.6682 25.7038 25.8438 26.7180 26.8964 27.5593 27.6637 28.3170 28.8076 28.9685 29.8590 31.2629 31.6745 32.1805 32.5967 32.9921 33.2459 33.5732 33.7988 34.4288 35.2272 37.8059 38.3164 45.8846 47.9681 48.3321 48.3624 48.4536 48.5393 48.6988 48.7306 48.7980 48.8582 48.9796 49.1069 49.2110 49.2840 49.5280 49.6059 49.9260 50.7828 52.1686 53.0075 53.6077 53.9068 54.5475 54.7676 68.1001 68.6644 69.1755 69.3889 69.5621 69.8210 74.1131 74.6496 75.2034 75.3788 75.9891 76.9721 686.2506 690.6575 692.0703 694.6626 695.0121 696.4312 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 -0.889326 0.465639 0.428459 0.418815 0.426911 0.458356 -0.878667 0.420209 -0.866712 0.448904 0.461134 0.415984 -0.897544 0.453167 -0.877914 0.461767 -0.867030 0.417847 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 8.8893 0.5344 0.5715 0.5812 0.5731 0.5416 8.8787 0.5798 8.8667 0.5511 0.5389 0.5840 8.8975 0.5468 8.8779 0.5382 8.8670 0.5822 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 -0.8893 0.4656 0.4285 0.4188 0.4269 0.4584 -0.8787 0.4202 -0.8667 0.4489 0.4611 0.4160 -0.8975 0.4532 -0.8779 0.4618 -0.8670 0.4178 1.6608 0.8107 0.7978 0.8050 0.8285 0.8103 1.6555 0.8037 1.6578 0.8220 0.8145 0.8067 1.6463 0.8201 1.6562 0.8131 1.6594 0.8055 1.6608 0.8107 0.7978 0.8050 0.8285 0.8103 1.6555 0.8037 1.6578 0.8220 0.8145 0.8067 1.6463 0.8201 1.6562 0.8131 1.6594 0.8055 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6173 0.7957 0.1301 0.1898 0.8045 0.7446 0.6779 0.8037 0.6286 0.6736 0.8076 0.1462 0.1474 0.1853 0.6756 0.1804 0.6325 0.8059 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005476452 -457.638744545733 -0.68044 0.05544 -0.62501 -0.29542 0.04715 -0.24827 -0.79587 0.04478 -0.75109 1.00817 2.56257 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:-1.2614,-.9927,-.7421;-1.601,-.0584,-.7823;-2.0316,-1.5631,-.754;-1.1253,2.3527,2.2627;-.2478,-.7201,1.0569;.2425,-1.453,-1.5307;-2.1091,1.4923,-.6533;-1.8392,2.0749,-1.3653;2.6333,-.7411,.236;2.1891,-1.0644,-.5761;-1.6381,1.8265,.1557;3.1231,-1.4913,.5763;.3445,-.2624,1.6674;1.231,-.3679,1.2629;-.6681,2.1675,1.4409;-.1968,1.3051,1.5851;1.1452,-1.633,-1.862;1.2341,-1.1248,-2.6693; 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 289.3211725243 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 3.068e-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 0.018 sec Total time needed 0.024 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:-1.2614,-.9927,-.7421;-1.601,-.0584,-.7823;-2.0316,-1.5631,-.754;-1.1253,2.3527,2.2627;-.2478,-.7201,1.0569;.2425,-1.453,-1.5307;-2.1091,1.4923,-.6533;-1.8392,2.0749,-1.3653;2.6333,-.7411,.236;2.1891,-1.0644,-.5761;-1.6381,1.8265,.1557;3.1231,-1.4913,.5763;.3445,-.2624,1.6674;1.231,-.3679,1.2629;-.6681,2.1675,1.4409;-.1968,1.3051,1.5851;1.1452,-1.633,-1.862;1.2341,-1.1248,-2.6693; -457.68020017 289.32117252 -747.00137269 -1207.23247744 460.23110474 -912.65495595 454.97475578 2.00594636 29.999999677958 29.999999677958 59.999999355916 -30.072658699066 -2.678303302462 -32.750962001528 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 -530.4666 -530.1513 -530.1260 -529.8530 -529.7944 -529.5615 -30.6321 -30.2602 -30.0947 -29.8413 -29.6909 -29.2881 -16.5193 -16.2441 -16.1063 -15.8065 -15.7481 -15.3940 -13.4377 -12.6951 -12.3711 -11.9110 -11.6190 -11.0444 -10.3231 -10.0253 -9.9704 -9.7464 -9.5989 -9.4105 2.8688 3.8167 4.1732 4.5342 4.6863 6.0849 7.9405 8.2273 8.5070 9.2977 9.8181 10.2739 22.4099 22.8096 23.3897 23.6102 24.0159 24.3620 24.8297 25.6664 25.7142 25.8552 26.7044 26.8929 27.5598 27.6673 28.2923 28.8071 28.9655 29.8670 31.2973 31.6999 32.1758 32.6125 32.9949 33.2366 33.5768 33.7986 34.4236 35.2237 37.8164 38.3006 45.8806 47.9667 48.3348 48.3586 48.4586 48.5357 48.6996 48.7342 48.8003 48.8623 48.9801 49.1057 49.2161 49.2912 49.5293 49.6021 49.9245 50.7939 52.1726 53.0249 53.6047 53.9113 54.5552 54.7593 68.1255 68.6986 69.1800 69.4129 69.5610 69.8292 74.1588 74.6587 75.2384 75.4033 75.9686 76.9359 686.2503 690.6816 692.0725 694.6842 695.0175 696.4309 -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 -0.889184 0.465822 0.428727 0.418892 0.426524 0.458721 -0.878770 0.420199 -0.866959 0.449098 0.461080 0.416010 -0.897500 0.453327 -0.878203 0.461684 -0.867434 0.417967 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 8.8892 0.5342 0.5713 0.5811 0.5735 0.5413 8.8788 0.5798 8.8670 0.5509 0.5389 0.5840 8.8975 0.5467 8.8782 0.5383 8.8674 0.5820 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 -0.8892 0.4658 0.4287 0.4189 0.4265 0.4587 -0.8788 0.4202 -0.8670 0.4491 0.4611 0.4160 -0.8975 0.4533 -0.8782 0.4617 -0.8674 0.4180 1.6612 0.8106 0.7976 0.8049 0.8288 0.8099 1.6552 0.8037 1.6576 0.8219 0.8145 0.8067 1.6462 0.8201 1.6556 0.8131 1.6591 0.8054 1.6612 0.8106 0.7976 0.8049 0.8288 0.8099 1.6552 0.8037 1.6576 0.8219 0.8145 0.8067 1.6462 0.8201 1.6556 0.8131 1.6591 0.8054 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6178 0.7955 0.1302 0.1892 0.8045 0.7449 0.6773 0.8037 0.6291 0.6730 0.8076 0.1466 0.1477 0.1848 0.6752 0.1804 0.6326 0.8057 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005474861 -457.638747912494 -0.68958 0.05539 -0.63419 -0.28720 0.04372 -0.24348 -0.79243 0.04202 -0.75041 1.01222 2.57287 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:-1.2614,-.9927,-.7421;-1.601,-.0584,-.7823;-2.0316,-1.5631,-.754;-1.1253,2.3527,2.2627;-.2478,-.7201,1.0569;.2425,-1.453,-1.5307;-2.1091,1.4923,-.6533;-1.8392,2.0749,-1.3653;2.6333,-.7411,.236;2.1891,-1.0644,-.5761;-1.6381,1.8265,.1557;3.1231,-1.4913,.5763;.3445,-.2624,1.6674;1.231,-.3679,1.2629;-.6681,2.1675,1.4409;-.1968,1.3051,1.5851;1.1452,-1.633,-1.862;1.2341,-1.1248,-2.6693; 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 289.3211725243 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 3.068e-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 0.012 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:-1.2614,-.9927,-.7421;-1.601,-.0584,-.7823;-2.0316,-1.5631,-.754;-1.1253,2.3527,2.2627;-.2478,-.7201,1.0569;.2425,-1.453,-1.5307;-2.1091,1.4923,-.6533;-1.8392,2.0749,-1.3653;2.6333,-.7411,.236;2.1891,-1.0644,-.5761;-1.6381,1.8265,.1557;3.1231,-1.4913,.5763;.3445,-.2624,1.6674;1.231,-.3679,1.2629;-.6681,2.1675,1.4409;-.1968,1.3051,1.5851;1.1452,-1.633,-1.862;1.2341,-1.1248,-2.6693; -457.68019853 289.32117252 -747.00137105 -1207.23237849 460.23100744 -912.65485273 454.97465420 2.00594658 29.999999678073 29.999999678073 59.999999356147 -30.072655763450 -2.678303202237 -32.750958965687 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 -530.4631 -530.1512 -530.1311 -529.8512 -529.7927 -529.5630 -30.6318 -30.2605 -30.0942 -29.8417 -29.6907 -29.2881 -16.5189 -16.2440 -16.1070 -15.8061 -15.7480 -15.3942 -13.4378 -12.6951 -12.3710 -11.9110 -11.6189 -11.0444 -10.3221 -10.0270 -9.9702 -9.7462 -9.5985 -9.4107 2.8688 3.8166 4.1734 4.5341 4.6863 6.0850 7.9406 8.2272 8.5069 9.2978 9.8180 10.2737 22.4099 22.8095 23.3896 23.6100 24.0160 24.3621 24.8294 25.6664 25.7142 25.8552 26.7044 26.8928 27.5599 27.6673 28.2923 28.8072 28.9656 29.8671 31.2974 31.7003 32.1757 32.6121 32.9954 33.2366 33.5768 33.7982 34.4239 35.2236 37.8163 38.3006 45.8806 47.9667 48.3340 48.3588 48.4589 48.5360 48.6994 48.7340 48.8006 48.8625 48.9803 49.1054 49.2164 49.2912 49.5293 49.6014 49.9246 50.7936 52.1729 53.0247 53.6045 53.9115 54.5553 54.7597 68.1254 68.6987 69.1798 69.4125 69.5614 69.8296 74.1590 74.6583 75.2381 75.4037 75.9689 76.9354 686.2505 690.6815 692.0734 694.6854 695.0164 696.4305 -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 -0.889125 0.465807 0.428708 0.418882 0.426531 0.458715 -0.878841 0.420233 -0.866937 0.449095 0.461094 0.415996 -0.897528 0.453334 -0.878172 0.461676 -0.867435 0.417965 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 8.8891 0.5342 0.5713 0.5811 0.5735 0.5413 8.8788 0.5798 8.8669 0.5509 0.5389 0.5840 8.8975 0.5467 8.8782 0.5383 8.8674 0.5820 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 -0.8891 0.4658 0.4287 0.4189 0.4265 0.4587 -0.8788 0.4202 -0.8669 0.4491 0.4611 0.4160 -0.8975 0.4533 -0.8782 0.4617 -0.8674 0.4180 1.6612 0.8106 0.7976 0.8049 0.8288 0.8099 1.6552 0.8037 1.6576 0.8219 0.8145 0.8067 1.6462 0.8200 1.6557 0.8132 1.6591 0.8054 1.6612 0.8106 0.7976 0.8049 0.8288 0.8099 1.6552 0.8037 1.6576 0.8219 0.8145 0.8067 1.6462 0.8200 1.6557 0.8132 1.6591 0.8054 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6179 0.7955 0.1302 0.1892 0.8045 0.7449 0.6773 0.8037 0.6291 0.6730 0.8076 0.1466 0.1477 0.1849 0.6752 0.1804 0.6326 0.8057 0 1 0 2 0 5 1 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 8 13 9 16 10 14 12 13 12 15 14 15 16 17 -0.005474861 -457.638746271083 -0.68958 0.05546 -0.63412 -0.28720 0.04377 -0.24342 -0.79243 0.04197 -0.75046 1.01220 2.57282