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:-.6383,-1.6607,.8946;-.8822,-1.6998,-.0506;-1.0326,-.8306,1.2147;1.6841,.5537,.5454;-.8158,-.3842,-1.8628;2.3192,-1.31,1.5786;-1.3882,1.0484,1.4175;-.4875,1.3924,1.4297;-.47,1.3626,-1.5685;-.3961,2.0205,-2.2603;-1.7009,1.2788,.5373;.2961,1.4829,-.9686;-.9337,-1.3522,-1.8532;-.118,-1.7091,-2.2084;1.3999,1.4956,.3784;2.1829,2.0443,.4321;1.8904,-1.0332,.7673;.9466,-1.361,.8341; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.5637728046 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 2.997e-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:-.6383,-1.6607,.8946;-.8822,-1.6998,-.0506;-1.0326,-.8306,1.2147;1.6841,.5537,.5454;-.8158,-.3842,-1.8628;2.3192,-1.31,1.5786;-1.3882,1.0484,1.4175;-.4875,1.3924,1.4297;-.47,1.3626,-1.5685;-.3961,2.0205,-2.2603;-1.7009,1.2788,.5373;.2961,1.4829,-.9686;-.9337,-1.3522,-1.8532;-.118,-1.7091,-2.2084;1.3999,1.4956,.3784;2.1829,2.0443,.4321;1.8904,-1.0332,.7673;.9466,-1.361,.8341; -457.67756978 300.56377280 -758.24134258 -1229.55544111 471.31409853 -912.64090364 454.96333387 2.00596583 29.999982230035 29.999982230035 59.999964460071 -30.068380091547 -2.676505044521 -32.744885136068 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 -530.5135 -530.4716 -530.0449 -530.0390 -529.8843 -529.5037 -30.7361 -30.3659 -30.0940 -30.0203 -29.8187 -29.2763 -16.8148 -16.4652 -15.9162 -15.8942 -15.7507 -15.3719 -13.2946 -12.8555 -12.1920 -11.9846 -11.8968 -11.2288 -10.4521 -10.2821 -9.9464 -9.8082 -9.7228 -9.2859 2.5176 3.7891 4.0775 4.6553 4.7401 6.6505 6.8389 7.5846 8.5414 9.0881 9.3866 10.0355 22.0792 22.9486 23.0525 23.5268 24.2525 24.5850 25.1056 25.2771 25.5123 26.2154 26.5085 26.8256 27.1752 27.4361 28.4389 28.9188 29.2854 29.6970 30.7301 31.1395 31.7202 32.1026 32.7217 32.8515 33.8927 34.3686 35.2629 36.3751 37.5123 38.4483 46.4314 47.5851 48.2061 48.2240 48.3867 48.5762 48.6569 48.6967 48.7196 48.8751 48.9120 49.0056 49.1215 49.2437 49.4472 49.5645 49.9728 50.8294 52.0962 53.0627 53.4770 53.5326 54.1891 55.0999 65.6459 68.0544 69.1821 69.2081 70.0029 70.3620 73.0419 73.5474 74.5864 74.7216 75.3651 76.9962 687.5249 688.2575 691.3105 693.9227 694.4003 696.6172 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 -0.897686 0.447213 0.439668 0.465668 0.449493 0.419553 -0.845164 0.433008 -0.880906 0.424256 0.428388 0.456078 -0.859707 0.415102 -0.893108 0.425501 -0.885506 0.458149 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 8.8977 0.5528 0.5603 0.5343 0.5505 0.5804 8.8452 0.5670 8.8809 0.5757 0.5716 0.5439 8.8597 0.5849 8.8931 0.5745 8.8855 0.5419 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 -0.8977 0.4472 0.4397 0.4657 0.4495 0.4196 -0.8452 0.4330 -0.8809 0.4243 0.4284 0.4561 -0.8597 0.4151 -0.8931 0.4255 -0.8855 0.4581 1.6580 0.8218 0.8267 0.8091 0.8178 0.8048 1.6805 0.8176 1.6469 0.8020 0.8112 0.8145 1.6624 0.8077 1.6489 0.8014 1.6439 0.8188 1.6580 0.8218 0.8267 0.8091 0.8178 0.8048 1.6805 0.8176 1.6469 0.8020 0.8112 0.8145 1.6624 0.8077 1.6489 0.8014 1.6439 0.8188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6909 0.7095 0.2083 0.1319 0.1174 0.6106 0.1953 0.1220 0.6936 0.8039 0.7547 0.7794 0.7997 0.6631 0.1452 0.8078 0.7977 0.6099 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 -0.006019636 -457.636564592225 1.89397 -0.26747 1.62649 1.46236 -0.12320 1.33916 -0.70826 0.08347 -0.62479 2.19754 5.58571 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:-.6369,-1.6603,.8941;-.8828,-1.7,-.0507;-1.0332,-.8313,1.2147;1.6842,.5549,.5463;-.8166,-.3844,-1.8641;2.3173,-1.309,1.5812;-1.3898,1.046,1.417;-.4899,1.3925,1.433;-.4689,1.362,-1.5678;-.3963,2.0208,-2.2588;-1.7,1.278,.5368;.2977,1.4817,-.9683;-.9346,-1.352,-1.8531;-.1199,-1.7092,-2.2103;1.4012,1.4974,.3795;2.1865,2.0439,.4269;1.8908,-1.0317,.7688;.9471,-1.3609,.8323; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.5539719705 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 2.997e-02 Time for diagonalization 0.017 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 0.025 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:-.6369,-1.6603,.8941;-.8828,-1.7,-.0507;-1.0332,-.8313,1.2147;1.6842,.5549,.5463;-.8166,-.3844,-1.8641;2.3173,-1.309,1.5812;-1.3898,1.046,1.417;-.4899,1.3925,1.433;-.4689,1.362,-1.5678;-.3963,2.0208,-2.2588;-1.7,1.278,.5368;.2977,1.4817,-.9683;-.9346,-1.352,-1.8531;-.1199,-1.7092,-2.2103;1.4012,1.4974,.3795;2.1865,2.0439,.4269;1.8908,-1.0317,.7688;.9471,-1.3609,.8323; -457.67754646 300.55397197 -758.23151843 -1229.53943495 471.30791651 -912.64078430 454.96323784 2.00596600 29.999984454055 29.999984454055 59.999968908110 -30.068413046612 -2.676503187137 -32.744916233749 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 -530.5105 -530.4704 -530.0462 -530.0340 -529.8824 -529.5008 -30.7313 -30.3627 -30.0953 -30.0197 -29.8175 -29.2740 -16.8085 -16.4614 -15.9123 -15.8936 -15.7512 -15.3699 -13.2918 -12.8567 -12.1906 -11.9874 -11.8954 -11.2255 -10.4468 -10.2820 -9.9427 -9.8091 -9.7227 -9.2828 2.5192 3.7908 4.0795 4.6557 4.7403 6.6540 6.8315 7.5840 8.5400 9.0914 9.3885 10.0408 22.0780 22.9412 23.0517 23.5313 24.2537 24.5924 25.1010 25.2801 25.5102 26.2146 26.5102 26.8300 27.1775 27.4335 28.4447 28.9159 29.2843 29.7015 30.7385 31.1375 31.7239 32.1107 32.7242 32.8524 33.8933 34.3660 35.2633 36.3730 37.5096 38.4355 46.4356 47.5836 48.2074 48.2266 48.3912 48.5777 48.6570 48.6987 48.7191 48.8790 48.9089 49.0044 49.1231 49.2439 49.4474 49.5644 49.9775 50.8279 52.1024 53.0429 53.4743 53.5371 54.1913 55.0937 65.6361 68.0522 69.1849 69.2023 70.0035 70.3551 73.0376 73.5485 74.5933 74.7216 75.3713 77.0092 687.5308 688.2511 691.3009 693.9199 694.4039 696.6193 -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 -0.897846 0.447281 0.439847 0.465621 0.449519 0.419527 -0.845015 0.433051 -0.880940 0.424223 0.428481 0.455991 -0.859714 0.415073 -0.893130 0.425358 -0.885577 0.458249 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 8.8978 0.5527 0.5602 0.5344 0.5505 0.5805 8.8450 0.5669 8.8809 0.5758 0.5715 0.5440 8.8597 0.5849 8.8931 0.5746 8.8856 0.5418 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 -0.8978 0.4473 0.4398 0.4656 0.4495 0.4195 -0.8450 0.4331 -0.8809 0.4242 0.4285 0.4560 -0.8597 0.4151 -0.8931 0.4254 -0.8856 0.4582 1.6579 0.8217 0.8266 0.8091 0.8178 0.8048 1.6807 0.8174 1.6469 0.8020 0.8111 0.8146 1.6623 0.8077 1.6487 0.8015 1.6438 0.8187 1.6579 0.8217 0.8266 0.8091 0.8178 0.8048 1.6807 0.8174 1.6469 0.8020 0.8111 0.8146 1.6623 0.8077 1.6487 0.8015 1.6438 0.8187 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6909 0.7093 0.2082 0.1317 0.1174 0.6106 0.1953 0.1219 0.6937 0.8039 0.7551 0.7792 0.7997 0.6630 0.1455 0.8079 0.7978 0.6098 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 -0.006018330 -457.636558019750 1.88995 -0.26921 1.62074 1.46015 -0.12340 1.33675 -0.71393 0.08487 -0.62906 2.19303 5.57425 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:-.6359,-1.6608,.8922;-.8816,-1.7001,-.0526;-1.0328,-.832,1.2129;1.6846,.5572,.5501;-.8183,-.3852,-1.865;2.3156,-1.3057,1.5847;-1.3936,1.043,1.4171;-.4946,1.3913,1.4396;-.4664,1.3606,-1.5669;-.3967,2.0218,-2.2556;-1.6976,1.2748,.5349;.2993,1.4814,-.9664;-.9378,-1.3524,-1.8554;-.1241,-1.7099,-2.2144;1.4048,1.5001,.3794;2.1942,2.0421,.4165;1.8905,-1.0295,.7712;.9464,-1.3581,.8351; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4732256516 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 2.994e-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 0.011 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 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:-.6359,-1.6608,.8922;-.8816,-1.7001,-.0526;-1.0328,-.832,1.2129;1.6846,.5572,.5501;-.8183,-.3852,-1.865;2.3156,-1.3057,1.5847;-1.3936,1.043,1.4171;-.4946,1.3913,1.4396;-.4664,1.3606,-1.5669;-.3967,2.0218,-2.2556;-1.6976,1.2748,.5349;.2993,1.4814,-.9664;-.9378,-1.3524,-1.8554;-.1241,-1.7099,-2.2144;1.4048,1.5001,.3794;2.1942,2.0421,.4165;1.8905,-1.0295,.7712;.9464,-1.3581,.8351; -457.67748968 300.47322565 -758.15071534 -1229.37455878 471.22384344 -912.64083633 454.96334665 2.00596563 29.999989228202 29.999989228202 59.999978456404 -30.068343897938 -2.676462778612 -32.744806676550 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 -530.5060 -530.4685 -530.0601 -530.0341 -529.8841 -529.5062 -30.7267 -30.3600 -30.1051 -30.0242 -29.8182 -29.2781 -16.8005 -16.4583 -15.9100 -15.8943 -15.7590 -15.3739 -13.2912 -12.8599 -12.1921 -11.9961 -11.8956 -11.2299 -10.4405 -10.2817 -9.9414 -9.8188 -9.7256 -9.2886 2.5158 3.7900 4.0805 4.6539 4.7334 6.6508 6.8087 7.5875 8.5389 9.0925 9.3891 10.0470 22.0781 22.9356 23.0475 23.5345 24.2527 24.6003 25.0989 25.2746 25.5073 26.2165 26.5125 26.8342 27.1831 27.4181 28.4498 28.9065 29.2738 29.6874 30.7431 31.1314 31.7313 32.1110 32.7276 32.8548 33.8769 34.3578 35.2696 36.3813 37.5126 38.4292 46.4349 47.5917 48.2035 48.2299 48.3958 48.5776 48.6573 48.6971 48.7168 48.8799 48.9097 48.9923 49.1219 49.2394 49.4418 49.5660 49.9744 50.8122 52.0962 52.9985 53.4713 53.5419 54.1904 55.0939 65.6110 68.0561 69.1869 69.2068 70.0095 70.3472 73.0270 73.5549 74.6016 74.7188 75.3899 77.0249 687.5340 688.2428 691.2864 693.9213 694.4192 696.6325 -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 -0.897769 0.447264 0.439829 0.465343 0.449565 0.419396 -0.844479 0.432923 -0.881216 0.424276 0.428682 0.455983 -0.859618 0.415113 -0.893225 0.425187 -0.885485 0.458229 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 8.8978 0.5527 0.5602 0.5347 0.5504 0.5806 8.8445 0.5671 8.8812 0.5757 0.5713 0.5440 8.8596 0.5849 8.8932 0.5748 8.8855 0.5418 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 -0.8978 0.4473 0.4398 0.4653 0.4496 0.4194 -0.8445 0.4329 -0.8812 0.4243 0.4287 0.4560 -0.8596 0.4151 -0.8932 0.4252 -0.8855 0.4582 1.6580 0.8218 0.8266 0.8094 0.8177 0.8049 1.6814 0.8170 1.6466 0.8020 0.8111 0.8148 1.6625 0.8077 1.6481 0.8016 1.6439 0.8186 1.6580 0.8218 0.8266 0.8094 0.8177 0.8049 1.6814 0.8170 1.6466 0.8020 0.8111 0.8148 1.6625 0.8077 1.6481 0.8016 1.6439 0.8186 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6909 0.7092 0.2085 0.1318 0.1176 0.6108 0.1955 0.1217 0.6939 0.8040 0.7562 0.7788 0.7996 0.6626 0.1460 0.8079 0.7980 0.6095 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 -0.006015415 -457.636561255859 1.89055 -0.27296 1.61759 1.46116 -0.12480 1.33636 -0.71188 0.08486 -0.62702 2.18989 5.56625 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:-.6351,-1.6617,.8906;-.8794,-1.7015,-.0545;-1.0328,-.8328,1.2103;1.6875,.5584,.5469;-.8194,-.3857,-1.8649;2.3121,-1.3019,1.5909;-1.3955,1.0406,1.4166;-.4982,1.3924,1.4448;-.4649,1.3599,-1.564;-.3971,2.0231,-2.2512;-1.6952,1.2718,.5324;.3012,1.4807,-.9638;-.9413,-1.3527,-1.8576;-.1288,-1.7113,-2.2182;1.4075,1.5019,.38;2.1989,2.0413,.4086;1.8903,-1.0272,.7751;.9462,-1.3568,.8354; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4332396546 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 2.991e-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:-.6351,-1.6617,.8906;-.8794,-1.7015,-.0545;-1.0328,-.8328,1.2103;1.6875,.5584,.5469;-.8194,-.3857,-1.8649;2.3121,-1.3019,1.5909;-1.3955,1.0406,1.4166;-.4982,1.3924,1.4448;-.4649,1.3599,-1.564;-.3971,2.0231,-2.2512;-1.6952,1.2718,.5324;.3012,1.4807,-.9638;-.9413,-1.3527,-1.8576;-.1288,-1.7113,-2.2182;1.4075,1.5019,.38;2.1989,2.0413,.4086;1.8903,-1.0272,.7751;.9462,-1.3568,.8354; -457.67746971 300.43323965 -758.11070936 -1229.29311263 471.18240327 -912.64023807 454.96276837 2.00596686 29.999992185717 29.999992185717 59.999984371434 -30.068250018294 -2.676447862194 -32.744697880487 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 -530.5001 -530.4703 -530.0658 -530.0289 -529.8903 -529.5087 -30.7261 -30.3584 -30.1088 -30.0245 -29.8187 -29.2792 -16.7974 -16.4553 -15.9096 -15.8938 -15.7618 -15.3764 -13.2916 -12.8621 -12.1923 -12.0006 -11.8948 -11.2314 -10.4384 -10.2840 -9.9362 -9.8218 -9.7279 -9.2914 2.5149 3.7897 4.0812 4.6514 4.7309 6.6513 6.7967 7.5861 8.5366 9.0944 9.3884 10.0525 22.0751 22.9289 23.0457 23.5390 24.2516 24.6042 25.0979 25.2736 25.5014 26.2159 26.5194 26.8389 27.1822 27.4110 28.4522 28.8967 29.2665 29.6885 30.7419 31.1265 31.7390 32.1233 32.7322 32.8499 33.8711 34.3475 35.2647 36.3745 37.5203 38.4352 46.4328 47.5994 48.2021 48.2291 48.3995 48.5768 48.6558 48.6990 48.7146 48.8837 48.9099 48.9873 49.1202 49.2380 49.4396 49.5674 49.9753 50.8022 52.0906 52.9696 53.4679 53.5447 54.1917 55.0995 65.5920 68.0586 69.1875 69.2041 70.0139 70.3468 73.0143 73.5667 74.5968 74.7227 75.3941 77.0455 687.5416 688.2343 691.2732 693.9206 694.4342 696.6365 -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 -0.897719 0.447118 0.439911 0.465369 0.449513 0.419436 -0.844222 0.432974 -0.881363 0.424294 0.428806 0.455895 -0.859463 0.415094 -0.893164 0.424989 -0.885687 0.458220 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 8.8977 0.5529 0.5601 0.5346 0.5505 0.5806 8.8442 0.5670 8.8814 0.5757 0.5712 0.5441 8.8595 0.5849 8.8932 0.5750 8.8857 0.5418 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 -0.8977 0.4471 0.4399 0.4654 0.4495 0.4194 -0.8442 0.4330 -0.8814 0.4243 0.4288 0.4559 -0.8595 0.4151 -0.8932 0.4250 -0.8857 0.4582 1.6581 0.8220 0.8265 0.8093 0.8178 0.8049 1.6818 0.8166 1.6465 0.8020 0.8112 0.8150 1.6627 0.8077 1.6480 0.8017 1.6436 0.8186 1.6581 0.8220 0.8265 0.8093 0.8178 0.8049 1.6818 0.8166 1.6465 0.8020 0.8112 0.8150 1.6627 0.8077 1.6480 0.8017 1.6436 0.8186 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6910 0.7090 0.2086 0.1319 0.1177 0.6110 0.1953 0.1216 0.6940 0.8040 0.7570 0.7783 0.7996 0.6621 0.1467 0.8079 0.7982 0.6094 0 1 0 2 0 17 1 12 2 6 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 11 14 12 13 14 15 16 17 -0.006013982 -457.636565555898 1.89182 -0.27538 1.61644 1.46140 -0.12507 1.33634 -0.71979 0.08719 -0.63261 2.19063 5.56814 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:-.6351,-1.6617,.8906;-.8794,-1.7015,-.0545;-1.0328,-.8328,1.2103;1.6875,.5584,.5469;-.8194,-.3857,-1.8649;2.3121,-1.3019,1.5909;-1.3955,1.0406,1.4166;-.4982,1.3924,1.4448;-.4649,1.3599,-1.564;-.3971,2.0231,-2.2512;-1.6952,1.2718,.5324;.3012,1.4807,-.9638;-.9413,-1.3527,-1.8576;-.1288,-1.7113,-2.2182;1.4075,1.5019,.38;2.1989,2.0413,.4086;1.8903,-1.0272,.7751;.9462,-1.3568,.8354; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 300.4332396546 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 2.991e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6351,-1.6617,.8906;-.8794,-1.7015,-.0545;-1.0328,-.8328,1.2103;1.6875,.5584,.5469;-.8194,-.3857,-1.8649;2.3121,-1.3019,1.5909;-1.3955,1.0406,1.4166;-.4982,1.3924,1.4448;-.4649,1.3599,-1.564;-.3971,2.0231,-2.2512;-1.6952,1.2718,.5324;.3012,1.4807,-.9638;-.9413,-1.3527,-1.8576;-.1288,-1.7113,-2.2182;1.4075,1.5019,.38;2.1989,2.0413,.4086;1.8903,-1.0272,.7751;.9462,-1.3568,.8354; 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