Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3347,1.6083,-1.3005;1.37,1.6133,-.3186;1.8323,2.368,-1.6031;-1.365,-1.6137,-.3391;-1.4989,.2534,-1.5546;1.3549,1.4119,1.3897;2.0115,1.7343,2.007;-1.3744,-1.4125,1.3697;-1.4348,-.4083,1.3967;1.4143,.4076,1.4174;-2.0378,-1.7354,1.9794;-1.3166,-1.6072,-1.3203;-1.8173,-2.3616,-1.6312;-1.4249,1.2053,-1.3934;-.4873,1.4189,-1.5253;-1.4317,1.1812,1.2926;-.5111,1.441,1.4516;-1.5733,1.3172,.3279;1.4454,-1.2054,-1.3735;.5101,-1.4186,-1.5197;1.5225,-.2537,-1.5337;1.4129,-1.1817,1.3128;.4899,-1.4415,1.4577;1.5691,-1.3172,.3503; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 519.0421229521 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 2.826e-02 Time for diagonalization 0.008 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 0.021 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3347,1.6083,-1.3005;1.37,1.6133,-.3186;1.8323,2.368,-1.6031;-1.365,-1.6137,-.3391;-1.4989,.2534,-1.5546;1.3549,1.4119,1.3897;2.0115,1.7343,2.007;-1.3744,-1.4125,1.3697;-1.4348,-.4083,1.3967;1.4143,.4076,1.4174;-2.0378,-1.7354,1.9794;-1.3166,-1.6072,-1.3203;-1.8173,-2.3616,-1.6312;-1.4249,1.2053,-1.3934;-.4873,1.4189,-1.5253;-1.4317,1.1812,1.2926;-.5111,1.441,1.4516;-1.5733,1.3172,.3279;1.4454,-1.2054,-1.3735;.5101,-1.4186,-1.5197;1.5225,-.2537,-1.5337;1.4129,-1.1817,1.3128;.4899,-1.4415,1.4577;1.5691,-1.3172,.3503; -610.26723889 519.04212295 -1129.30936184 -1875.60765480 746.29829296 -1216.90002246 606.63278357 2.00599120 40.000017276081 40.000017276081 80.000034552163 -40.098956484550 -3.582050440283 -43.681006924832 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 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26.2003 26.6611 26.9517 27.4977 27.9069 28.2231 28.6687 28.7176 29.3218 29.5767 30.3437 30.7683 30.9970 31.5538 31.9239 32.0995 32.2515 32.8624 33.7335 34.3744 34.6340 35.6610 36.0854 37.1889 37.6663 38.0979 39.1220 40.0868 45.2369 47.7186 47.8340 47.8407 47.9002 48.0264 48.1194 48.1709 48.2665 48.4326 48.6004 48.7807 48.8536 48.8568 48.9136 49.0986 49.1595 49.4209 49.4645 49.5728 50.1965 50.5910 51.3016 52.0188 53.0875 53.1008 53.8120 53.8753 54.2778 54.5881 54.7143 55.6694 68.4066 68.5142 69.1781 69.5374 69.8115 70.4741 70.5611 70.7773 74.0075 74.1139 74.2701 75.1066 75.4547 75.8133 76.2395 76.3348 685.4640 690.8037 692.6543 692.7654 694.7121 694.7285 696.2545 697.0533 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.877139 0.461541 0.435750 0.461602 0.439634 -0.893237 0.435633 -0.893258 0.462700 0.462693 0.435650 -0.877081 0.435776 -0.894009 0.439153 -0.905395 0.443805 0.451253 -0.893774 0.439283 0.439734 -0.905395 0.443835 0.451248 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8771 0.5385 0.5643 0.5384 0.5604 8.8932 0.5644 8.8933 0.5373 0.5373 0.5644 8.8771 0.5642 8.8940 0.5608 8.9054 0.5562 0.5487 8.8938 0.5607 0.5603 8.9054 0.5562 0.5488 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8771 0.4615 0.4357 0.4616 0.4396 -0.8932 0.4356 -0.8933 0.4627 0.4627 0.4356 -0.8771 0.4358 -0.8940 0.4392 -0.9054 0.4438 0.4513 -0.8938 0.4393 0.4397 -0.9054 0.4438 0.4512 1.6823 0.8096 0.7937 0.8095 0.8221 1.6704 0.7940 1.6704 0.8136 0.8137 0.7940 1.6824 0.7937 1.6490 0.8249 1.6532 0.8196 0.8239 1.6492 0.8247 0.8219 1.6533 0.8196 0.8238 1.6823 0.8096 0.7937 0.8095 0.8221 1.6704 0.7940 1.6704 0.8136 0.8137 0.7940 1.6824 0.7937 1.6490 0.8249 1.6532 0.8196 0.8239 1.6492 0.8247 0.8219 1.6533 0.8196 0.8238 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6478 0.7897 0.1104 0.1529 0.1527 0.6480 0.7208 0.7897 0.5828 0.1047 0.5828 0.7896 0.1050 0.2261 0.2261 0.7897 0.1099 0.7118 0.1655 0.7122 0.6593 0.7120 0.7210 0.1652 0.7120 0.6596 0 1 0 2 0 14 1 5 3 7 3 11 4 13 5 6 5 9 5 16 7 8 7 10 7 22 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009947750 -610.198219170560 -0.00553 0.00102 -0.00451 0.00348 -0.00160 0.00188 0.33989 -0.04544 0.29445 0.29449 0.74853 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3276,1.6186,-1.2877;1.4363,1.6475,-.3088;1.8288,2.3566,-1.6418;-1.4324,-1.6476,-.3303;-1.5228,.2723,-1.5868;1.3531,1.3951,1.3876;1.9939,1.7535,2.0058;-1.3725,-1.3956,1.3677;-1.4562,-.3931,1.4224;1.4359,.3925,1.443;-2.0205,-1.7544,1.9782;-1.3095,-1.6176,-1.3075;-1.8118,-2.3507,-1.6703;-1.4476,1.2208,-1.3998;-.5139,1.4421,-1.5523;-1.4522,1.18,1.3013;-.5428,1.4625,1.4979;-1.561,1.333,.3328;1.4682,-1.2207,-1.3796;.5372,-1.4423,-1.5466;1.5464,-.2724,-1.5662;1.4332,-1.1804,1.3215;.5209,-1.4626,1.5049;1.556,-1.3336,.3548; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 516.7975165529 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 2.879e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3276,1.6186,-1.2877;1.4363,1.6475,-.3088;1.8288,2.3566,-1.6418;-1.4324,-1.6476,-.3303;-1.5228,.2723,-1.5868;1.3531,1.3951,1.3876;1.9939,1.7535,2.0058;-1.3725,-1.3956,1.3677;-1.4562,-.3931,1.4224;1.4359,.3925,1.443;-2.0205,-1.7544,1.9782;-1.3095,-1.6176,-1.3075;-1.8118,-2.3507,-1.6703;-1.4476,1.2208,-1.3998;-.5139,1.4421,-1.5523;-1.4522,1.18,1.3013;-.5428,1.4625,1.4979;-1.561,1.333,.3328;1.4682,-1.2207,-1.3796;.5372,-1.4423,-1.5466;1.5464,-.2724,-1.5662;1.4332,-1.1804,1.3215;.5209,-1.4626,1.5049;1.556,-1.3336,.3548; -610.26821981 516.79751655 -1127.06573637 -1871.44176217 744.37602580 -1216.83086884 606.56264903 2.00610913 40.000026532442 40.000026532442 80.000053064884 -40.089037912097 -3.580120473858 -43.669158385955 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 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26.3737 26.6950 27.0294 27.5054 27.9492 28.2501 28.4173 28.7801 29.3337 29.6336 30.3200 30.8100 30.8726 31.4041 31.5481 31.9658 32.2668 32.5113 33.6036 34.3972 34.6551 35.6697 35.9143 36.8478 37.2649 37.9345 38.8866 40.0303 45.3275 47.8266 47.9923 47.9984 48.0824 48.1798 48.2654 48.2967 48.4133 48.5364 48.7028 48.8111 48.9209 48.9505 49.0090 49.1353 49.2925 49.4786 49.5713 49.6402 50.2699 50.4959 51.3101 52.0180 53.1409 53.2650 53.8386 53.8853 54.1757 54.4608 54.5102 55.4536 67.8546 68.1137 69.2520 69.5620 69.6886 70.1254 70.2822 70.6388 73.2298 73.7127 73.8741 74.8909 75.2007 75.5125 76.6509 76.6571 685.5290 690.4738 692.3605 692.5794 694.2803 694.5434 696.2687 696.9332 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.875932 0.461436 0.430742 0.461451 0.438088 -0.891693 0.430715 -0.891692 0.465863 0.465886 0.430733 -0.875853 0.430762 -0.890899 0.439926 -0.904365 0.443521 0.452295 -0.890689 0.440025 0.438192 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AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3439,1.6184,-1.2902;1.4295,1.6767,-.3111;1.8424,2.3509,-1.6586;-1.4252,-1.6767,-.3323;-1.5489,.3069,-1.5899;1.3637,1.3847,1.3836;1.9919,1.7608,2.0056;-1.3833,-1.3851,1.3638;-1.4776,-.3811,1.4246;1.457,.3806,1.4453;-2.0191,-1.7617,1.9778;-1.3258,-1.6172,-1.31;-1.8236,-2.3458,-1.6866;-1.4701,1.2558,-1.4094;-.5326,1.4674,-1.5471;-1.4781,1.1834,1.3134;-.5688,1.4645,1.5086;-1.5802,1.3201,.3413;1.4909,-1.2559,-1.3895;.5557,-1.4676,-1.5412;1.5726,-.3071,-1.569;1.4587,-1.1838,1.3334;.5465,-1.4646,1.5151;1.5751,-1.3204,.363; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 513.6832075291 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 2.883e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.015 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 4 127.99519999999998 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26.4543 26.6749 26.9493 27.5436 27.9397 28.1883 28.3143 28.6675 29.2001 29.4638 30.1250 30.5580 30.8605 31.3597 31.5450 31.7024 32.2350 32.3367 33.6182 34.1417 34.4323 35.5970 35.6879 36.8174 37.1896 38.1337 38.9580 39.9351 45.2496 47.8029 48.0452 48.0616 48.1544 48.2682 48.3235 48.3387 48.4398 48.5605 48.7065 48.7530 48.9123 48.9354 48.9989 49.0560 49.2340 49.4159 49.5112 49.6238 50.1723 50.3487 51.2211 51.9085 53.1100 53.2653 53.8732 53.8892 54.2304 54.5081 54.5175 55.4152 67.5745 67.8565 69.2045 69.2268 69.6869 69.7767 70.1886 70.5650 73.2040 73.6119 73.7379 74.6675 74.9320 75.2071 76.7303 76.7928 685.4920 690.3406 692.0932 692.5665 694.0335 694.3998 696.2700 696.8071 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.875983 0.460725 0.429843 0.460746 0.437614 -0.893084 0.429657 -0.893104 0.465942 0.465955 0.429679 -0.875919 0.429875 -0.886368 0.438275 -0.900307 0.442369 0.451073 -0.886150 0.438349 0.437671 -0.900328 0.442399 0.451071 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8760 0.5393 0.5702 0.5393 0.5624 8.8931 0.5703 8.8931 0.5341 0.5340 0.5703 8.8759 0.5701 8.8864 0.5617 8.9003 0.5576 0.5489 8.8861 0.5617 0.5623 8.9003 0.5576 0.5489 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8760 0.4607 0.4298 0.4607 0.4376 -0.8931 0.4297 -0.8931 0.4659 0.4660 0.4297 -0.8759 0.4299 -0.8864 0.4383 -0.9003 0.4424 0.4511 -0.8861 0.4383 0.4377 -0.9003 0.4424 0.4511 1.6750 0.8094 0.7977 0.8094 0.8221 1.6653 0.7981 1.6653 0.8087 0.8087 0.7981 1.6752 0.7977 1.6558 0.8244 1.6567 0.8192 0.8238 1.6560 0.8243 0.8219 1.6567 0.8192 0.8238 1.6750 0.8094 0.7977 0.8094 0.8221 1.6653 0.7981 1.6653 0.8087 0.8087 0.7981 1.6752 0.7977 1.6558 0.8244 1.6567 0.8192 0.8238 1.6560 0.8243 0.8219 1.6567 0.8192 0.8238 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6510 0.7944 0.1049 0.1525 0.1523 0.6512 0.7290 0.7940 0.5813 0.5813 0.7939 0.2237 0.2237 0.7944 0.1045 0.7181 0.1642 0.7201 0.6606 0.7184 0.7292 0.1640 0.7199 0.6607 0 1 0 2 0 14 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009662630 -610.201335806102 -0.00422 0.00074 -0.00349 0.00176 -0.00121 0.00055 0.29550 -0.02648 0.26901 0.26904 0.68384 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3462,1.6225,-1.298;1.4471,1.6676,-.3198;1.8547,2.345,-1.6688;-1.4424,-1.6676,-.341;-1.5692,.3341,-1.5868;1.3686,1.3888,1.3811;1.9887,1.7684,2.0069;-1.3884,-1.3891,1.3615;-1.4861,-.3837,1.4176;1.465,.3834,1.4381;-2.0164,-1.7692,1.9789;-1.3277,-1.6212,-1.3175;-1.8341,-2.3407,-1.6967;-1.4911,1.2818,-1.4048;-.5537,1.4899,-1.5425;-1.5018,1.1794,1.3205;-.5933,1.4593,1.5135;-1.6082,1.3344,.3526;1.5119,-1.282,-1.3852;.5766,-1.4897,-1.5366;1.5931,-.3344,-1.5659;1.4819,-1.1796,1.3402;.5707,-1.4594,1.5198;1.6027,-1.3346,.374; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 511.4236056584 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 2.881e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.334 sec Total time needed 0.342 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 4 127.99519999999998 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RI-approximation to the Coulomb term is turned on functions 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 510.1143317216 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 2.881e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 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 4 127.99519999999998 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-0.897166 0.440810 0.452863 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8768 0.5404 0.5715 0.5403 0.5641 8.8937 0.5711 8.8937 0.5343 0.5343 0.5710 8.8768 0.5715 8.8829 0.5620 8.8971 0.5592 0.5471 8.8828 0.5619 0.5641 8.8972 0.5592 0.5471 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8768 0.4596 0.4285 0.4597 0.4359 -0.8937 0.4289 -0.8937 0.4657 0.4657 0.4290 -0.8768 0.4285 -0.8829 0.4380 -0.8971 0.4408 0.4529 -0.8828 0.4381 0.4359 -0.8972 0.4408 0.4529 1.6696 0.8108 0.7988 0.8108 0.8225 1.6619 0.7985 1.6619 0.8085 0.8085 0.7985 1.6697 0.7987 1.6579 0.8242 1.6601 0.8196 0.8215 1.6581 0.8241 0.8225 1.6600 0.8196 0.8215 1.6696 0.8108 0.7988 0.8108 0.8225 1.6619 0.7985 1.6619 0.8085 0.8085 0.7985 1.6697 0.7987 1.6579 0.8242 1.6601 0.8196 0.8215 1.6581 0.8241 0.8225 1.6600 0.8196 0.8215 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6535 0.7958 0.1016 0.1515 0.1514 0.6536 0.7345 0.7946 0.5841 0.5841 0.7946 0.2207 0.2206 0.7957 0.1014 0.7220 0.1595 0.7255 0.6634 0.7221 0.7347 0.1595 0.7253 0.6635 0 1 0 2 0 14 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009502995 -610.201865722155 -0.00269 0.00013 -0.00256 0.00093 -0.00085 0.00008 0.26298 -0.01875 0.24422 0.24424 0.62080 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.343,1.6098,-1.3105;1.4384,1.6551,-.3334;1.8723,2.3173,-1.6814;-1.433,-1.655,-.3538;-1.5901,.3739,-1.5874;1.367,1.3964,1.3749;1.9814,1.7836,2.0003;-1.3873,-1.3965,1.3557;-1.496,-.3941,1.4137;1.4742,.3939,1.4338;-2.01,-1.7845,1.9723;-1.3236,-1.6086,-1.3293;-1.8487,-2.3145,-1.7088;-1.5137,1.3174,-1.3891;-.5784,1.5249,-1.5361;-1.5276,1.1761,1.3312;-.6212,1.4617,1.52;-1.6446,1.3503,.3695;1.5342,-1.3174,-1.37;.6009,-1.524,-1.5298;1.6141,-.3739,-1.5667;1.507,-1.1761,1.3503;.598,-1.4617,1.5261;1.6382,-1.3504,.3904; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.5923837167 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 2.895e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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 4 127.99519999999998 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0.440736 0.452704 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8764 0.5409 0.5718 0.5409 0.5647 8.8932 0.5711 8.8932 0.5346 0.5346 0.5711 8.8764 0.5718 8.8824 0.5615 8.8969 0.5593 0.5473 8.8822 0.5615 0.5647 8.8970 0.5593 0.5473 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8764 0.4591 0.4282 0.4591 0.4353 -0.8932 0.4289 -0.8932 0.4654 0.4654 0.4289 -0.8764 0.4282 -0.8824 0.4385 -0.8969 0.4407 0.4527 -0.8822 0.4385 0.4353 -0.8970 0.4407 0.4527 1.6695 0.8113 0.7990 0.8113 0.8229 1.6623 0.7985 1.6623 0.8090 0.8090 0.7985 1.6696 0.7990 1.6585 0.8237 1.6601 0.8195 0.8216 1.6586 0.8236 0.8229 1.6600 0.8195 0.8217 1.6695 0.8113 0.7990 0.8113 0.8229 1.6623 0.7985 1.6623 0.8090 0.8090 0.7985 1.6696 0.7990 1.6585 0.8237 1.6601 0.8195 0.8216 1.6586 0.8236 0.8229 1.6600 0.8195 0.8217 0.0000 0.0000 0.0000 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AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3353,1.599,-1.3183;1.4324,1.6445,-.3413;1.8765,2.2987,-1.6879;-1.4269,-1.6444,-.3612;-1.5957,.3876,-1.5837;1.3612,1.4,1.37;1.977,1.7903,1.9923;-1.3819,-1.4002,1.351;-1.4887,-.4004,1.4199;1.4671,.4002,1.4393;-2.0061,-1.7912,1.9644;-1.3153,-1.5979,-1.3367;-1.8518,-2.2964,-1.7151;-1.5218,1.3309,-1.3852;-.5863,1.5384,-1.5314;-1.5362,1.177,1.3357;-.6305,1.4627,1.5276;-1.6503,1.3515,.3739;1.5421,-1.3306,-1.366;.6085,-1.5371,-1.5249;1.6198,-.3874,-1.5631;1.5153,-1.1771,1.3547;.607,-1.463,1.5337;1.6437,-1.3515,.3947; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.2835749649 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 2.904e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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 4 127.99519999999998 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26.6340 26.7660 26.9540 27.5788 27.9113 28.1248 28.3416 28.5807 29.1214 29.1502 29.9390 30.2719 30.7005 31.4271 31.4727 31.6427 32.1638 32.3009 33.6107 33.8828 34.1752 35.4540 35.5545 36.7194 36.9985 38.0179 38.8015 39.8743 45.1938 47.8072 48.0861 48.0990 48.2050 48.2811 48.3174 48.3803 48.4842 48.5967 48.6711 48.6799 48.8476 48.8538 48.9740 48.9906 49.1933 49.3418 49.4029 49.5680 50.1250 50.1373 51.2130 51.7795 53.0936 53.3670 53.7500 53.9673 54.2411 54.4324 54.5378 55.1741 67.1468 67.4847 68.9189 69.2112 69.4603 69.5961 70.1569 70.6447 73.4205 73.6424 73.6939 74.3882 74.7813 74.9523 76.6183 76.6625 685.4864 690.1159 691.8344 692.5247 693.7031 694.2143 696.1554 696.5135 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.875858 0.458888 0.427997 0.458944 0.434860 -0.892554 0.429143 -0.892590 0.464766 0.464766 0.429190 -0.875840 0.428045 -0.881922 0.438763 -0.896425 0.439983 0.452282 -0.881823 0.438792 0.434849 -0.896520 0.440016 0.452248 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8759 0.5411 0.5720 0.5411 0.5651 8.8926 0.5709 8.8926 0.5352 0.5352 0.5708 8.8758 0.5720 8.8819 0.5612 8.8964 0.5600 0.5477 8.8818 0.5612 0.5652 8.8965 0.5600 0.5478 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8759 0.4589 0.4280 0.4589 0.4349 -0.8926 0.4291 -0.8926 0.4648 0.4648 0.4292 -0.8758 0.4280 -0.8819 0.4388 -0.8964 0.4400 0.4523 -0.8818 0.4388 0.4348 -0.8965 0.4400 0.4522 1.6703 0.8114 0.7991 0.8114 0.8231 1.6628 0.7983 1.6628 0.8101 0.8101 0.7983 1.6704 0.7991 1.6592 0.8234 1.6603 0.8197 0.8223 1.6594 0.8234 0.8231 1.6601 0.8197 0.8223 1.6703 0.8114 0.7991 0.8114 0.8231 1.6628 0.7983 1.6628 0.8101 0.8101 0.7983 1.6704 0.7991 1.6592 0.8234 1.6603 0.8197 0.8223 1.6594 0.8234 0.8231 1.6601 0.8197 0.8223 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6547 0.7964 0.1012 0.1509 0.1509 0.6547 0.7361 0.7947 0.5879 0.5879 0.7947 0.2187 0.2187 0.7963 0.1012 0.7220 0.1597 0.7278 0.6640 0.7220 0.7362 0.1598 0.7277 0.6640 0 1 0 2 0 14 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009467876 -610.201977876385 -0.00154 -0.00035 -0.00188 0.00036 -0.00055 -0.00019 0.27225 -0.02542 0.24682 0.24683 0.62740 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3307,1.5901,-1.3218;1.4221,1.6417,-.3444;1.8756,2.2866,-1.6909;-1.4166,-1.6414,-.364;-1.5971,.3929,-1.5826;1.3558,1.4015,1.3688;1.9752,1.7958,1.9854;-1.3765,-1.4017,1.3501;-1.4937,-.404,1.4167;1.4718,.4037,1.4363;-2.0044,-1.7968,1.9576;-1.3103,-1.5891,-1.3398;-1.8504,-2.2847,-1.7178;-1.524,1.336,-1.3816;-.5885,1.544,-1.5294;-1.538,1.1783,1.3394;-.6331,1.4645,1.534;-1.6497,1.3558,.3773;1.5442,-1.3356,-1.3624;.6106,-1.5425,-1.5227;1.621,-.3925,-1.562;1.5171,-1.1785,1.3583;.6096,-1.4649,1.5401;1.643,-1.3559,.3979; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.3850113802 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 2.923e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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 4 127.99519999999998 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26.6479 26.7765 26.9757 27.5710 27.9051 28.1395 28.3511 28.6178 29.1393 29.1812 29.9352 30.2764 30.7053 31.4491 31.4721 31.6446 32.1607 32.3118 33.6123 33.8423 34.2120 35.4287 35.5549 36.7201 37.0166 37.9824 38.7790 39.8892 45.1912 47.8083 48.0816 48.0946 48.1858 48.2654 48.3235 48.3760 48.4725 48.5909 48.6719 48.6808 48.8535 48.8547 48.9740 48.9939 49.2069 49.3566 49.4098 49.5736 50.1345 50.1391 51.2164 51.7821 53.0984 53.3790 53.7254 53.9588 54.2426 54.4393 54.5418 55.1434 67.1458 67.5105 68.9157 69.2208 69.4754 69.5737 70.1570 70.6302 73.4178 73.6513 73.6971 74.3663 74.7901 74.9646 76.5262 76.5912 685.4830 690.1116 691.8327 692.5228 693.7230 694.2123 696.1273 696.5061 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H -0.875569 0.458732 0.428034 0.458773 0.434921 -0.891934 0.429031 -0.891955 0.464792 0.464796 0.429073 -0.875540 0.428071 -0.882062 0.438732 -0.896740 0.440041 0.451956 -0.882019 0.438776 0.434924 -0.896831 0.440066 0.451934 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.8756 0.5413 0.5720 0.5412 0.5651 8.8919 0.5710 8.8920 0.5352 0.5352 0.5709 8.8755 0.5719 8.8821 0.5613 8.8967 0.5600 0.5480 8.8820 0.5612 0.5651 8.8968 0.5599 0.5481 8.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8756 0.4587 0.4280 0.4588 0.4349 -0.8919 0.4290 -0.8920 0.4648 0.4648 0.4291 -0.8755 0.4281 -0.8821 0.4387 -0.8967 0.4400 0.4520 -0.8820 0.4388 0.4349 -0.8968 0.4401 0.4519 1.6710 0.8116 0.7991 0.8116 0.8231 1.6637 0.7984 1.6637 0.8103 0.8103 0.7984 1.6712 0.7990 1.6592 0.8234 1.6597 0.8196 0.8224 1.6593 0.8233 0.8231 1.6596 0.8195 0.8225 1.6710 0.8116 0.7991 0.8116 0.8231 1.6637 0.7984 1.6637 0.8103 0.8103 0.7984 1.6712 0.7990 1.6592 0.8234 1.6597 0.8196 0.8224 1.6593 0.8233 0.8231 1.6596 0.8195 0.8225 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6548 0.7963 0.1015 0.1510 0.1510 0.6547 0.7359 0.7948 0.5890 0.5890 0.7948 0.2179 0.2179 0.7963 0.1015 0.7219 0.1597 0.7280 0.6642 0.7218 0.7360 0.1598 0.7279 0.6642 0 1 0 2 0 14 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009469980 -610.202003819996 -0.00231 -0.00020 -0.00251 0.00029 -0.00043 -0.00014 0.25742 -0.02427 0.23315 0.23316 0.59265 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3292,1.5876,-1.3215;1.4209,1.6426,-.3442;1.8728,2.2835,-1.6935;-1.4146,-1.6425,-.3638;-1.5966,.3915,-1.582;1.3556,1.4008,1.3685;1.9772,1.7955,1.9824;-1.3764,-1.4011,1.3496;-1.4899,-.403,1.4195;1.4679,.4026,1.4391;-2.0064,-1.7966,1.9544;-1.3092,-1.5864,-1.3395;-1.8473,-2.2818,-1.72;-1.5221,1.3347,-1.3799;-.5868,1.5417,-1.5314;-1.5369,1.1789,1.3413;-.6318,1.4666,1.532;-1.6516,1.3541,.3792;1.5421,-1.3341,-1.3606;.6087,-1.54,-1.5245;1.6204,-.3909,-1.5611;1.516,-1.1791,1.3602;.6085,-1.4671,1.538;1.645,-1.3541,.3999; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.6048753582 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 2.921e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 127.99519999999998 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0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6545 0.7963 0.1017 0.1511 0.1511 0.6545 0.7356 0.7948 0.5888 0.5888 0.7947 0.2181 0.2180 0.7963 0.1018 0.7217 0.1595 0.7279 0.6644 0.7216 0.7357 0.1596 0.7278 0.6643 0 1 0 2 0 14 1 5 3 7 3 11 4 13 5 6 5 9 7 8 7 10 8 15 9 21 11 12 11 19 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009477397 -610.202008056653 -0.00038 -0.00054 -0.00092 -0.00044 -0.00027 -0.00071 0.23954 -0.02026 0.21928 0.21928 0.55736 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3292,1.5876,-1.3215;1.4209,1.6426,-.3442;1.8728,2.2835,-1.6935;-1.4146,-1.6425,-.3638;-1.5966,.3915,-1.582;1.3556,1.4008,1.3685;1.9772,1.7955,1.9824;-1.3764,-1.4011,1.3496;-1.4899,-.403,1.4195;1.4679,.4026,1.4391;-2.0064,-1.7966,1.9544;-1.3092,-1.5864,-1.3395;-1.8473,-2.2818,-1.72;-1.5221,1.3347,-1.3799;-.5868,1.5417,-1.5314;-1.5369,1.1789,1.3413;-.6318,1.4666,1.532;-1.6516,1.3541,.3792;1.5421,-1.3341,-1.3606;.6087,-1.54,-1.5245;1.6204,-.3909,-1.5611;1.516,-1.1791,1.3602;.6085,-1.4671,1.538;1.645,-1.3541,.3999; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 509.6048753582 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 2.921e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.3292,1.5876,-1.3215;1.4209,1.6426,-.3442;1.8728,2.2835,-1.6935;-1.4146,-1.6425,-.3638;-1.5966,.3915,-1.582;1.3556,1.4008,1.3685;1.9772,1.7955,1.9824;-1.3764,-1.4011,1.3496;-1.4899,-.403,1.4195;1.4679,.4026,1.4391;-2.0064,-1.7966,1.9544;-1.3092,-1.5864,-1.3395;-1.8473,-2.2818,-1.72;-1.5221,1.3347,-1.3799;-.5868,1.5417,-1.5314;-1.5369,1.1789,1.3413;-.6318,1.4666,1.532;-1.6516,1.3541,.3792;1.5421,-1.3341,-1.3606;.6087,-1.54,-1.5245;1.6204,-.3909,-1.5611;1.516,-1.1791,1.3602;.6085,-1.4671,1.538;1.645,-1.3541,.3999; 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