Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5029,2.13,-.5195;-.618,2.0194,-.0617;-1.9506,2.8432,-.063;1.9608,.8561,-2.1625;-1.0245,-1.8517,.2555;-1.6769,-1.2205,-.1681;-2.6971,-.1605,-.7706;-2.8332,-.25,-1.7153;-1.5034,-2.6634,.4321;-2.2951,.7458,-.6456;2.3374,.6786,-1.2986;2.1582,-.2671,-1.122;1.7003,-1.8942,-.5516;2.0279,-1.8713,.3513;.7363,-1.95,-.4472;.5132,-.6014,2.1494;-.1435,-1.0583,1.5897;.1453,-.5699,3.0334;.7774,1.7932,.6707;1.4194,1.5141,-.0141;.7286,1.0412,1.2853; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.4520173618 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 2.789e-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 0.015 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5029,2.13,-.5195;-.618,2.0194,-.0617;-1.9506,2.8432,-.063;1.9608,.8561,-2.1625;-1.0245,-1.8517,.2555;-1.6769,-1.2205,-.1681;-2.6971,-.1605,-.7706;-2.8332,-.25,-1.7153;-1.5034,-2.6634,.4321;-2.2951,.7458,-.6456;2.3374,.6786,-1.2986;2.1582,-.2671,-1.122;1.7003,-1.8942,-.5516;2.0279,-1.8713,.3513;.7363,-1.95,-.4472;.5132,-.6014,2.1494;-.1435,-1.0583,1.5897;.1453,-.5699,3.0334;.7774,1.7932,.6707;1.4194,1.5141,-.0141;.7286,1.0412,1.2853; -533.96237131 383.45201736 -917.41438867 -1500.23497108 582.82058241 -1064.76427388 530.80190257 2.00595414 35.000035608946 35.000035608946 70.000071217891 -35.085849325379 -3.125603170906 -38.211452496285 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 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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 -530.6371 -530.2264 -530.1797 -530.0888 -529.8022 -529.7176 -529.3352 -30.7731 -30.2799 -30.1577 -30.1255 -29.7451 -29.6296 -29.0992 -16.6713 -16.3589 -16.1669 -15.9536 -15.8193 -15.6631 -15.3089 -13.4988 -12.9686 -12.6374 -12.0209 -11.6993 -11.5698 -10.9475 -10.4982 -10.0946 -10.0264 -9.8753 -9.7433 -9.5291 -9.2058 2.6339 3.7424 3.9605 4.2887 4.6724 5.0758 6.5729 7.3136 7.8120 8.6211 9.0357 9.6929 9.9416 10.7737 22.1825 22.6607 22.9062 23.3251 23.6220 23.9054 24.6406 24.7627 25.3534 25.7603 25.9404 26.1699 26.6818 27.0238 27.2039 27.5915 28.3589 28.8476 29.2116 29.4435 29.7925 30.8261 31.4878 32.1584 32.4759 32.6816 33.0193 33.4288 33.7813 33.9952 34.5456 35.1412 35.7715 37.1551 39.5843 46.4487 47.7468 48.0044 48.1836 48.3469 48.4344 48.5084 48.6495 48.7185 48.8206 48.8500 48.9376 48.9687 49.0465 49.1846 49.2606 49.3799 49.5688 49.7765 50.2879 51.4197 52.4075 52.9281 53.1425 53.9420 54.2687 54.4584 55.5296 66.7333 68.5138 68.9842 69.3646 69.6168 70.0400 70.8020 73.8146 73.9149 74.7538 75.6265 75.9376 77.3765 78.2842 687.4248 688.8932 690.8151 693.3479 694.9922 695.9045 696.9748 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893544 0.464418 0.419091 0.414250 -0.892192 0.474018 -0.883695 0.420201 0.428138 0.469606 -0.863971 0.448119 -0.860186 0.429507 0.448622 -0.871724 0.448064 0.419656 -0.913106 0.453030 0.441696 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8935 0.5356 0.5809 0.5857 8.8922 0.5260 8.8837 0.5798 0.5719 0.5304 8.8640 0.5519 8.8602 0.5705 0.5514 8.8717 0.5519 0.5803 8.9131 0.5470 0.5583 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8935 0.4644 0.4191 0.4143 -0.8922 0.4740 -0.8837 0.4202 0.4281 0.4696 -0.8640 0.4481 -0.8602 0.4295 0.4486 -0.8717 0.4481 0.4197 -0.9131 0.4530 0.4417 1.6344 0.8132 0.8049 0.8083 1.6654 0.8024 1.6535 0.8035 0.7980 0.8059 1.6576 0.8218 1.6748 0.8022 0.8150 1.6471 0.8185 0.8053 1.6392 0.8187 0.8253 1.6344 0.8132 0.8049 0.8083 1.6654 0.8024 1.6535 0.8035 0.7980 0.8059 1.6576 0.8218 1.6748 0.8022 0.8150 1.6471 0.8185 0.8053 1.6392 0.8187 0.8253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6048 0.8035 0.1914 0.2073 0.8086 0.5982 0.7955 0.1033 0.1298 0.2021 0.8030 0.6140 0.6785 0.1419 0.1425 0.7888 0.7109 0.6823 0.8042 0.1191 0.6777 0.7054 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006879765 -533.913898951293 -1.70787 0.19573 -1.51214 -0.84759 -0.01737 -0.86495 0.35098 -0.06641 0.28457 1.76513 4.48660 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5046,2.1306,-.5176;-.6194,2.0203,-.0604;-1.9519,2.8437,-.0602;1.9675,.8552,-2.1646;-1.0262,-1.853,.2561;-1.6797,-1.2214,-.1656;-2.6958,-.1611,-.7724;-2.8316,-.2495,-1.7174;-1.5032,-2.6658,.4315;-2.2961,.7459,-.6463;2.3371,.6782,-1.2988;2.1583,-.2679,-1.1232;1.6998,-1.8918,-.553;2.0286,-1.8731,.3498;.7363,-1.9499,-.4466;.5139,-.6037,2.1513;-.1451,-1.0568,1.5919;.1458,-.5667,3.0346;.7773,1.794,.6698;1.4195,1.5151,-.015;.7288,1.0411,1.284; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.3795047574 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 2.787e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5046,2.1306,-.5176;-.6194,2.0203,-.0604;-1.9519,2.8437,-.0602;1.9675,.8552,-2.1646;-1.0262,-1.853,.2561;-1.6797,-1.2214,-.1656;-2.6958,-.1611,-.7724;-2.8316,-.2495,-1.7174;-1.5032,-2.6658,.4315;-2.2961,.7459,-.6463;2.3371,.6782,-1.2988;2.1583,-.2679,-1.1232;1.6998,-1.8918,-.553;2.0286,-1.8731,.3498;.7363,-1.9499,-.4466;.5139,-.6037,2.1513;-.1451,-1.0568,1.5919;.1458,-.5667,3.0346;.7773,1.794,.6698;1.4195,1.5151,-.015;.7288,1.0411,1.284; -533.96233648 383.37950476 -917.34184123 -1500.09559388 582.75375264 -1064.76513440 530.80279793 2.00595238 35.000035627719 35.000035627719 70.000071255439 -35.086047279333 -3.125584222595 -38.211631501928 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6267 -530.2247 -530.1760 -530.0915 -529.8003 -529.7065 -529.3383 -30.7661 -30.2794 -30.1589 -30.1231 -29.7432 -29.6279 -29.0977 -16.6689 -16.3601 -16.1643 -15.9508 -15.8146 -15.6659 -15.3029 -13.4950 -12.9616 -12.6397 -12.0200 -11.6965 -11.5651 -10.9453 -10.4928 -10.0921 -10.0241 -9.8761 -9.7411 -9.5263 -9.2045 2.6377 3.7446 3.9678 4.2950 4.6736 5.0767 6.5681 7.3129 7.8142 8.6214 9.0423 9.6879 9.9441 10.7762 22.1956 22.6594 22.9096 23.3254 23.6238 23.9106 24.6371 24.7664 25.3554 25.7662 25.9459 26.1737 26.6820 27.0260 27.2022 27.5949 28.3599 28.8456 29.2128 29.4448 29.7960 30.8346 31.4887 32.1604 32.4688 32.6913 33.0213 33.4289 33.7808 34.0062 34.5429 35.1382 35.7600 37.1507 39.5748 46.4504 47.7439 48.0094 48.1880 48.3459 48.4395 48.5092 48.6527 48.7176 48.8201 48.8515 48.9429 48.9724 49.0498 49.1873 49.2601 49.3836 49.5694 49.7774 50.2871 51.4231 52.4114 52.9389 53.1468 53.9463 54.2712 54.4606 55.5292 66.7301 68.5116 69.0281 69.3606 69.6351 70.0376 70.7882 73.8064 73.9050 74.7920 75.5987 75.9365 77.3886 78.2899 687.4266 688.8946 690.8111 693.3484 694.9862 695.9030 696.9675 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893488 0.464436 0.418997 0.414330 -0.892369 0.474174 -0.883779 0.420269 0.428020 0.469663 -0.864485 0.448369 -0.860177 0.429588 0.448703 -0.871534 0.447960 0.419662 -0.912923 0.453271 0.441315 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8935 0.5356 0.5810 0.5857 8.8924 0.5258 8.8838 0.5797 0.5720 0.5303 8.8645 0.5516 8.8602 0.5704 0.5513 8.8715 0.5520 0.5803 8.9129 0.5467 0.5587 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8935 0.4644 0.4190 0.4143 -0.8924 0.4742 -0.8838 0.4203 0.4280 0.4697 -0.8645 0.4484 -0.8602 0.4296 0.4487 -0.8715 0.4480 0.4197 -0.9129 0.4533 0.4413 1.6344 0.8131 0.8049 0.8082 1.6650 0.8021 1.6533 0.8035 0.7981 0.8058 1.6571 0.8216 1.6749 0.8021 0.8150 1.6471 0.8186 0.8052 1.6393 0.8185 0.8256 1.6344 0.8131 0.8049 0.8082 1.6650 0.8021 1.6533 0.8035 0.7981 0.8058 1.6571 0.8216 1.6749 0.8021 0.8150 1.6471 0.8186 0.8052 1.6393 0.8185 0.8256 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6050 0.8036 0.1913 0.2071 0.8085 0.5982 0.7955 0.1033 0.1295 0.2018 0.8030 0.6142 0.6781 0.1418 0.1426 0.7888 0.7109 0.6827 0.8042 0.1189 0.6776 0.7059 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006875080 -533.913908247590 -1.70255 0.19512 -1.50743 -0.84585 -0.01780 -0.86365 0.35089 -0.06756 0.28332 1.76026 4.47422 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5078,2.1314,-.5146;-.6208,2.0214,-.0611;-1.9533,2.8441,-.0549;1.9763,.8544,-2.1667;-1.0283,-1.8543,.2579;-1.6786,-1.2218,-.1677;-2.6952,-.1624,-.7739;-2.829,-.2491,-1.7194;-1.5056,-2.6674,.4302;-2.2972,.7448,-.6456;2.3389,.6765,-1.2987;2.1561,-.2691,-1.1231;1.699,-1.8915,-.5545;2.0281,-1.8735,.3483;.7353,-1.9463,-.4471;.5132,-.6028,2.1535;-.1437,-1.0614,1.5967;.1463,-.5629,3.0369;.7774,1.7952,.6679;1.4183,1.5158,-.018;.73,1.042,1.2818; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.2654192290 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 2.789e-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 0.009 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5078,2.1314,-.5146;-.6208,2.0214,-.0611;-1.9533,2.8441,-.0549;1.9763,.8544,-2.1667;-1.0283,-1.8543,.2579;-1.6786,-1.2218,-.1677;-2.6952,-.1624,-.7739;-2.829,-.2491,-1.7194;-1.5056,-2.6674,.4302;-2.2972,.7448,-.6456;2.3389,.6765,-1.2987;2.1561,-.2691,-1.1231;1.699,-1.8915,-.5545;2.0281,-1.8735,.3483;.7353,-1.9463,-.4471;.5132,-.6028,2.1535;-.1437,-1.0614,1.5967;.1463,-.5629,3.0369;.7774,1.7952,.6679;1.4183,1.5158,-.018;.73,1.042,1.2818; -533.96229449 383.26541923 -917.22771372 -1499.86765494 582.63994123 -1064.76502558 530.80273109 2.00595242 35.000037203339 35.000037203339 70.000074406678 -35.086058732774 -3.125534532038 -38.211593264812 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 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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 -530.6184 -530.2225 -530.1777 -530.1000 -529.7980 -529.7061 -529.3402 -30.7602 -30.2805 -30.1631 -30.1216 -29.7436 -29.6278 -29.0982 -16.6676 -16.3621 -16.1642 -15.9526 -15.8114 -15.6725 -15.2991 -13.4929 -12.9584 -12.6412 -12.0170 -11.6982 -11.5644 -10.9444 -10.4868 -10.0919 -10.0259 -9.8804 -9.7401 -9.5271 -9.2056 2.6377 3.7436 3.9708 4.2961 4.6740 5.0732 6.5653 7.3088 7.8126 8.6158 9.0469 9.6821 9.9452 10.7735 22.2027 22.6558 22.9105 23.3244 23.6254 23.9181 24.6355 24.7672 25.3570 25.7723 25.9457 26.1716 26.6822 27.0293 27.2006 27.5978 28.3605 28.8391 29.2090 29.4372 29.7736 30.8350 31.4876 32.1629 32.4563 32.6963 33.0192 33.4265 33.7831 34.0127 34.5488 35.1283 35.7441 37.1491 39.5783 46.4502 47.7436 48.0096 48.1918 48.3428 48.4397 48.5135 48.6538 48.7139 48.8182 48.8471 48.9437 48.9744 49.0524 49.1864 49.2595 49.3828 49.5692 49.7780 50.2859 51.4201 52.4166 52.9469 53.1518 53.9463 54.2757 54.4682 55.5339 66.7178 68.5073 69.0597 69.3522 69.6245 70.0306 70.7791 73.7949 73.8952 74.8137 75.5871 75.9320 77.3909 78.2766 687.4220 688.8960 690.8063 693.3527 694.9758 695.9026 696.9580 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893520 0.464418 0.419012 0.414364 -0.892497 0.474117 -0.883631 0.420257 0.428030 0.469729 -0.864805 0.448354 -0.859896 0.429644 0.448592 -0.871597 0.447966 0.419778 -0.912743 0.453193 0.441234 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8935 0.5356 0.5810 0.5856 8.8925 0.5259 8.8836 0.5797 0.5720 0.5303 8.8648 0.5516 8.8599 0.5704 0.5514 8.8716 0.5520 0.5802 8.9127 0.5468 0.5588 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8935 0.4644 0.4190 0.4144 -0.8925 0.4741 -0.8836 0.4203 0.4280 0.4697 -0.8648 0.4484 -0.8599 0.4296 0.4486 -0.8716 0.4480 0.4198 -0.9127 0.4532 0.4412 1.6344 0.8131 0.8049 0.8082 1.6647 0.8022 1.6535 0.8035 0.7981 0.8058 1.6566 0.8216 1.6753 0.8020 0.8151 1.6469 0.8186 0.8052 1.6395 0.8185 0.8256 1.6344 0.8131 0.8049 0.8082 1.6647 0.8022 1.6535 0.8035 0.7981 0.8058 1.6566 0.8216 1.6753 0.8020 0.8151 1.6469 0.8186 0.8052 1.6395 0.8185 0.8256 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6052 0.8036 0.1910 0.2068 0.8084 0.5982 0.7955 0.1035 0.1291 0.2018 0.8030 0.6144 0.6777 0.1417 0.1431 0.7889 0.7108 0.6832 0.8041 0.1185 0.6777 0.7063 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006870370 -533.913911023897 -1.69157 0.19243 -1.49914 -0.84351 -0.01842 -0.86192 0.34550 -0.06663 0.27887 1.75160 4.45221 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5094,2.1324,-.5129;-.6224,2.0219,-.0596;-1.9553,2.8439,-.0518;1.9812,.8534,-2.1687;-1.0285,-1.8546,.2582;-1.6796,-1.2229,-.1672;-2.6947,-.1628,-.775;-2.826,-.2489,-1.7209;-1.505,-2.6685,.43;-2.2971,.7443,-.6449;2.34,.6759,-1.2982;2.1568,-.2696,-1.1223;1.6973,-1.8908,-.5554;2.0274,-1.8735,.3469;.7338,-1.9465,-.4473;.5136,-.6031,2.1538;-.1455,-1.0593,1.5977;.1471,-.561,3.0375;.7775,1.7952,.6667;1.4179,1.5154,-.0195;.7304,1.0424,1.2807; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.2447903767 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 2.790e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5094,2.1324,-.5129;-.6224,2.0219,-.0596;-1.9553,2.8439,-.0518;1.9812,.8534,-2.1687;-1.0285,-1.8546,.2582;-1.6796,-1.2229,-.1672;-2.6947,-.1628,-.775;-2.826,-.2489,-1.7209;-1.505,-2.6685,.43;-2.2971,.7443,-.6449;2.34,.6759,-1.2982;2.1568,-.2696,-1.1223;1.6973,-1.8908,-.5554;2.0274,-1.8735,.3469;.7338,-1.9465,-.4473;.5136,-.6031,2.1538;-.1455,-1.0593,1.5977;.1471,-.561,3.0375;.7775,1.7952,.6667;1.4179,1.5154,-.0195;.7304,1.0424,1.2807; -533.96229781 383.24479038 -917.20708819 -1499.82932633 582.62223814 -1064.76457002 530.80227220 2.00595330 35.000037286774 35.000037286774 70.000074573548 -35.085975587361 -3.125517367004 -38.211492954364 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6184 -530.2251 -530.1778 -530.0972 -529.7980 -529.7073 -529.3372 -30.7597 -30.2797 -30.1618 -30.1206 -29.7419 -29.6251 -29.0984 -16.6666 -16.3599 -16.1644 -15.9536 -15.8109 -15.6697 -15.2994 -13.4917 -12.9563 -12.6410 -12.0173 -11.6963 -11.5618 -10.9439 -10.4871 -10.0921 -10.0250 -9.8788 -9.7398 -9.5257 -9.2050 2.6381 3.7437 3.9702 4.2932 4.6743 5.0734 6.5631 7.3124 7.8100 8.6148 9.0505 9.6849 9.9442 10.7736 22.2069 22.6563 22.9109 23.3248 23.6245 23.9192 24.6360 24.7697 25.3589 25.7723 25.9432 26.1681 26.6844 27.0298 27.2016 27.5938 28.3636 28.8374 29.2083 29.4372 29.7760 30.8370 31.4913 32.1598 32.4601 32.7012 33.0142 33.4226 33.7811 34.0118 34.5473 35.1273 35.7438 37.1470 39.5818 46.4510 47.7414 48.0109 48.1923 48.3427 48.4403 48.5138 48.6547 48.7159 48.8186 48.8482 48.9485 48.9726 49.0516 49.1880 49.2619 49.3857 49.5691 49.7762 50.2836 51.4191 52.4185 52.9496 53.1521 53.9490 54.2742 54.4705 55.5339 66.7284 68.4980 69.0528 69.3461 69.6225 70.0295 70.7753 73.7928 73.8934 74.8198 75.5949 75.9291 77.3879 78.2674 687.4213 688.8922 690.8084 693.3523 694.9775 695.8998 696.9573 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893425 0.464407 0.418981 0.414345 -0.892438 0.474106 -0.883639 0.420310 0.428001 0.469682 -0.864948 0.448469 -0.860037 0.429676 0.448684 -0.871482 0.447925 0.419739 -0.912701 0.453268 0.441075 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8934 0.5356 0.5810 0.5857 8.8924 0.5259 8.8836 0.5797 0.5720 0.5303 8.8649 0.5515 8.8600 0.5703 0.5513 8.8715 0.5521 0.5803 8.9127 0.5467 0.5589 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8934 0.4644 0.4190 0.4143 -0.8924 0.4741 -0.8836 0.4203 0.4280 0.4697 -0.8649 0.4485 -0.8600 0.4297 0.4487 -0.8715 0.4479 0.4197 -0.9127 0.4533 0.4411 1.6345 0.8131 0.8049 0.8082 1.6648 0.8022 1.6535 0.8035 0.7981 0.8058 1.6564 0.8215 1.6752 0.8019 0.8151 1.6469 0.8186 0.8052 1.6394 0.8185 0.8257 1.6345 0.8131 0.8049 0.8082 1.6648 0.8022 1.6535 0.8035 0.7981 0.8058 1.6564 0.8215 1.6752 0.8019 0.8151 1.6469 0.8186 0.8052 1.6394 0.8185 0.8257 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6054 0.8036 0.1910 0.2067 0.8084 0.5983 0.7955 0.1037 0.1288 0.2017 0.8030 0.6145 0.6774 0.1418 0.1432 0.7889 0.7106 0.6834 0.8041 0.1184 0.6776 0.7065 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006869139 -533.913914009370 -1.68820 0.19162 -1.49658 -0.84315 -0.01877 -0.86192 0.34655 -0.06693 0.27962 1.74953 4.44695 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5094,2.1324,-.5129;-.6224,2.0219,-.0596;-1.9553,2.8439,-.0518;1.9812,.8534,-2.1687;-1.0285,-1.8546,.2582;-1.6796,-1.2229,-.1672;-2.6947,-.1628,-.775;-2.826,-.2489,-1.7209;-1.505,-2.6685,.43;-2.2971,.7443,-.6449;2.34,.6759,-1.2982;2.1568,-.2696,-1.1223;1.6973,-1.8908,-.5554;2.0274,-1.8735,.3469;.7338,-1.9465,-.4473;.5136,-.6031,2.1538;-.1455,-1.0593,1.5977;.1471,-.561,3.0375;.7775,1.7952,.6667;1.4179,1.5154,-.0195;.7304,1.0424,1.2807; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 383.2447903767 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 2.790e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.5094,2.1324,-.5129;-.6224,2.0219,-.0596;-1.9553,2.8439,-.0518;1.9812,.8534,-2.1687;-1.0285,-1.8546,.2582;-1.6796,-1.2229,-.1672;-2.6947,-.1628,-.775;-2.826,-.2489,-1.7209;-1.505,-2.6685,.43;-2.2971,.7443,-.6449;2.34,.6759,-1.2982;2.1568,-.2696,-1.1223;1.6973,-1.8908,-.5554;2.0274,-1.8735,.3469;.7338,-1.9465,-.4473;.5136,-.6031,2.1538;-.1455,-1.0593,1.5977;.1471,-.561,3.0375;.7775,1.7952,.6667;1.4179,1.5154,-.0195;.7304,1.0424,1.2807; -533.96229689 383.24479038 -917.20708727 -1499.82925353 582.62216626 -1064.76451085 530.80221396 2.00595341 35.000037286474 35.000037286474 70.000074572948 -35.085973858225 -3.125517266965 -38.211491125190 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.6175 -530.2240 -530.1793 -530.0978 -529.7984 -529.7051 -529.3383 -30.7596 -30.2798 -30.1617 -30.1206 -29.7418 -29.6248 -29.0987 -16.6665 -16.3597 -16.1648 -15.9535 -15.8111 -15.6691 -15.2997 -13.4918 -12.9563 -12.6410 -12.0170 -11.6964 -11.5616 -10.9440 -10.4868 -10.0924 -10.0251 -9.8788 -9.7400 -9.5251 -9.2052 2.6381 3.7437 3.9703 4.2933 4.6743 5.0735 6.5630 7.3124 7.8101 8.6146 9.0506 9.6849 9.9441 10.7734 22.2068 22.6563 22.9108 23.3248 23.6244 23.9192 24.6359 24.7698 25.3588 25.7722 25.9434 26.1681 26.6843 27.0298 27.2016 27.5939 28.3635 28.8375 29.2083 29.4373 29.7761 30.8370 31.4916 32.1597 32.4603 32.7011 33.0142 33.4225 33.7809 34.0120 34.5474 35.1273 35.7437 37.1470 39.5818 46.4511 47.7415 48.0108 48.1924 48.3426 48.4402 48.5139 48.6543 48.7159 48.8185 48.8482 48.9489 48.9726 49.0514 49.1882 49.2622 49.3856 49.5691 49.7760 50.2833 51.4191 52.4184 52.9498 53.1519 53.9490 54.2741 54.4706 55.5341 66.7284 68.4981 69.0532 69.3458 69.6226 70.0294 70.7753 73.7929 73.8935 74.8203 75.5947 75.9288 77.3878 78.2672 687.4212 688.8928 690.8082 693.3531 694.9779 695.8993 696.9567 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.893428 0.464411 0.418984 0.414331 -0.892424 0.474104 -0.883661 0.420320 0.427996 0.469690 -0.864918 0.448460 -0.860048 0.429679 0.448689 -0.871468 0.447918 0.419732 -0.912717 0.453272 0.441078 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.8934 0.5356 0.5810 0.5857 8.8924 0.5259 8.8837 0.5797 0.5720 0.5303 8.8649 0.5515 8.8600 0.5703 0.5513 8.8715 0.5521 0.5803 8.9127 0.5467 0.5589 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8934 0.4644 0.4190 0.4143 -0.8924 0.4741 -0.8837 0.4203 0.4280 0.4697 -0.8649 0.4485 -0.8600 0.4297 0.4487 -0.8715 0.4479 0.4197 -0.9127 0.4533 0.4411 1.6345 0.8131 0.8049 0.8082 1.6648 0.8022 1.6535 0.8034 0.7981 0.8058 1.6564 0.8215 1.6752 0.8019 0.8151 1.6469 0.8186 0.8052 1.6394 0.8185 0.8257 1.6345 0.8131 0.8049 0.8082 1.6648 0.8022 1.6535 0.8034 0.7981 0.8058 1.6564 0.8215 1.6752 0.8019 0.8151 1.6469 0.8186 0.8052 1.6394 0.8185 0.8257 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6054 0.8036 0.1910 0.2067 0.8084 0.5983 0.7955 0.1037 0.1288 0.2017 0.8030 0.6145 0.6774 0.1418 0.1432 0.7889 0.7106 0.6835 0.8041 0.1184 0.6776 0.7065 0 1 0 2 0 9 1 18 3 10 4 5 4 8 4 14 4 16 5 6 6 7 6 9 10 11 10 19 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.006869139 -533.913913088235 -1.68820 0.19163 -1.49657 -0.84315 -0.01876 -0.86191 0.34655 -0.06696 0.27959 1.74951 4.44690