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:.0296,1.3081,-1.6472;-.1636,1.9381,-2.343;-.6421,1.4427,-.9493;1.7723,1.2319,-.5827;-1.7481,1.2624,.4325;-2.125,.344,.3136;-2.4461,-1.2025,.0227;-3.2085,-1.4263,-.513;-2.4692,1.833,.7135;-1.6478,-1.4818,-.5055;2.3524,.9641,.1423;1.8377,1.1582,.9478;-.2936,-1.6522,-1.41;.4577,-1.7887,-.7935;-.1407,-.7712,-1.7767;1.7629,-1.6314,.3699;2.104,-.712,.2489;2.5221,-2.2136,.3155;.4767,.8592,2.2246;-.334,1.0443,1.7252;.543,-.0997,2.2392; 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 392.6147790237 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.007e-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 0.004 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:.0296,1.3081,-1.6472;-.1636,1.9381,-2.343;-.6421,1.4427,-.9493;1.7723,1.2319,-.5827;-1.7481,1.2624,.4325;-2.125,.344,.3136;-2.4461,-1.2025,.0227;-3.2085,-1.4263,-.513;-2.4692,1.833,.7135;-1.6478,-1.4818,-.5055;2.3524,.9641,.1423;1.8377,1.1582,.9478;-.2936,-1.6522,-1.41;.4577,-1.7887,-.7935;-.1407,-.7712,-1.7767;1.7629,-1.6314,.3699;2.104,-.712,.2489;2.5221,-2.2136,.3155;.4767,.8592,2.2246;-.334,1.0443,1.7252;.543,-.0997,2.2392; -533.96551090 392.61477902 -926.58028992 -1518.42582840 591.84553848 -1064.72675642 530.76124552 2.00603711 35.000079985948 35.000079985948 70.000159971895 -35.076978207221 -3.124043505872 -38.201021713093 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 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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 -530.7262 -530.5573 -530.1709 -529.8852 -529.8231 -529.7282 -529.6366 -30.8507 -30.4373 -30.1893 -30.0721 -29.7894 -29.5569 -29.3528 -16.9529 -16.4985 -16.0379 -15.9776 -15.6954 -15.5670 -15.4441 -13.5016 -12.7164 -12.5361 -12.2029 -11.8644 -11.7607 -11.1409 -10.5639 -10.3463 -10.0686 -9.7914 -9.6947 -9.5747 -9.3564 2.4410 3.7000 3.8352 4.1991 5.0154 5.9136 6.1751 7.3591 8.0726 8.4582 8.7472 9.0787 9.3193 10.1659 21.9467 22.5924 23.1364 23.5011 23.8745 24.0772 24.8084 25.1728 25.2949 25.4661 26.0832 26.5486 26.8459 27.1989 27.2736 27.7118 28.3174 28.6488 29.1421 29.4458 30.0381 30.2588 31.0440 31.5588 31.9008 32.3705 32.8230 33.4413 34.1247 34.4367 35.4573 35.6405 37.1467 37.7119 39.1221 45.7934 47.9334 48.0158 48.1631 48.2600 48.3373 48.4892 48.5411 48.6813 48.7997 48.8601 48.9183 49.0244 49.1687 49.2207 49.2982 49.5420 49.7204 49.8759 50.1861 51.3321 52.2497 52.9162 53.1906 53.4967 54.1798 54.6833 55.3248 66.6676 67.9991 68.4032 69.0573 69.4934 69.9735 70.1263 73.2764 73.5263 74.2171 74.8114 74.9305 75.4756 76.7096 686.1097 690.3496 691.0102 691.9309 694.2571 695.4069 696.2766 -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 -0.872539 0.424926 0.455232 0.435432 -0.887212 0.467932 -0.879746 0.419909 0.430363 0.464260 -0.880845 0.443036 -0.896230 0.457627 0.431373 -0.885493 0.447845 0.421191 -0.860546 0.439308 0.424179 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 8.8725 0.5751 0.5448 0.5646 8.8872 0.5321 8.8797 0.5801 0.5696 0.5357 8.8808 0.5570 8.8962 0.5424 0.5686 8.8855 0.5522 0.5788 8.8605 0.5607 0.5758 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 -0.8725 0.4249 0.4552 0.4354 -0.8872 0.4679 -0.8797 0.4199 0.4304 0.4643 -0.8808 0.4430 -0.8962 0.4576 0.4314 -0.8855 0.4478 0.4212 -0.8605 0.4393 0.4242 1.6628 0.8014 0.8127 0.8216 1.6687 0.8057 1.6533 0.8046 0.7972 0.8108 1.6677 0.8227 1.6534 0.8152 0.8240 1.6393 0.8275 0.8043 1.6629 0.8232 0.8094 1.6628 0.8014 0.8127 0.8216 1.6687 0.8057 1.6533 0.8046 0.7972 0.8108 1.6677 0.8227 1.6534 0.8152 0.8240 1.6393 0.8275 0.8043 1.6629 0.8232 0.8094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7994 0.6751 0.1313 0.7396 0.6043 0.7936 0.1029 0.1972 0.8034 0.6191 0.1926 0.7029 0.1824 0.1221 0.6706 0.7443 0.1457 0.6415 0.8027 0.7194 0.7910 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007393507 -533.915385374692 -1.46642 0.07266 -1.39376 0.56889 -0.01815 0.55074 -1.02339 0.12192 -0.90147 1.74887 4.44526 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:.0326,1.3082,-1.6441;-.1591,1.9395,-2.3386;-.6411,1.4404,-.9482;1.7648,1.2283,-.5832;-1.7476,1.2616,.4361;-2.1244,.3435,.3146;-2.4455,-1.2026,.0224;-3.2087,-1.4263,-.5122;-2.4669,1.833,.7107;-1.6482,-1.4837,-.5072;2.3489,.963,.1401;1.8363,1.1597,.9461;-.2923,-1.6502,-1.4086;.4601,-1.787,-.7932;-.1367,-.7706,-1.7776;1.7609,-1.6312,.3745;2.1006,-.7126,.2412;2.5193,-2.2132,.314;.4767,.862,2.2218;-.3357,1.0413,1.7235;.5455,-.0965,2.2425; 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 392.8502702719 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.007e-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 0.019 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:.0326,1.3082,-1.6441;-.1591,1.9395,-2.3386;-.6411,1.4404,-.9482;1.7648,1.2283,-.5832;-1.7476,1.2616,.4361;-2.1244,.3435,.3146;-2.4455,-1.2026,.0224;-3.2087,-1.4263,-.5122;-2.4669,1.833,.7107;-1.6482,-1.4837,-.5072;2.3489,.963,.1401;1.8363,1.1597,.9461;-.2923,-1.6502,-1.4086;.4601,-1.787,-.7932;-.1367,-.7706,-1.7776;1.7609,-1.6312,.3745;2.1006,-.7126,.2412;2.5193,-2.2132,.314;.4767,.862,2.2218;-.3357,1.0413,1.7235;.5455,-.0965,2.2425; -533.96565387 392.85027027 -926.81592414 -1518.89465684 592.07873270 -1064.73498444 530.76933057 2.00602206 35.000077879940 35.000077879940 70.000155759879 -35.078056853051 -3.124255263298 -38.202312116349 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 -530.7187 -530.5688 -530.1715 -529.8843 -529.8098 -529.7327 -529.6253 -30.8632 -30.4528 -30.1933 -30.0696 -29.7857 -29.5547 -29.3482 -16.9707 -16.5105 -16.0394 -15.9724 -15.6915 -15.5622 -15.4332 -13.5040 -12.7227 -12.5417 -12.2025 -11.8636 -11.7600 -11.1440 -10.5666 -10.3560 -10.0694 -9.7904 -9.6844 -9.5785 -9.3448 2.4495 3.7089 3.8395 4.2058 5.0297 5.9109 6.1933 7.3765 8.0822 8.4581 8.7702 9.0821 9.3198 10.1633 21.9481 22.5860 23.1332 23.4903 23.8803 24.0798 24.8071 25.1742 25.2982 25.4633 26.1015 26.5504 26.8506 27.2083 27.2845 27.7148 28.3222 28.6788 29.1596 29.4744 30.0670 30.2697 31.0684 31.5718 31.9103 32.3622 32.8178 33.4538 34.1307 34.4449 35.4665 35.6436 37.1382 37.7074 39.1123 45.7999 47.9249 48.0235 48.1538 48.2433 48.3353 48.4804 48.5398 48.6836 48.7868 48.8571 48.9211 49.0344 49.1731 49.2193 49.3063 49.5450 49.7195 49.8832 50.1967 51.3493 52.2445 52.8999 53.1908 53.4956 54.1802 54.6859 55.3386 66.7105 68.0177 68.4427 69.0632 69.5345 70.0385 70.1379 73.2823 73.5505 74.2711 74.7945 74.9268 75.4330 76.7097 686.1130 690.3711 691.0473 691.9244 694.2742 695.4199 696.2740 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 -0.872389 0.425191 0.455288 0.435453 -0.887369 0.468021 -0.879690 0.419795 0.430628 0.464505 -0.881318 0.443165 -0.896340 0.457336 0.431315 -0.885074 0.447597 0.421068 -0.860985 0.439590 0.424213 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 8.8724 0.5748 0.5447 0.5645 8.8874 0.5320 8.8797 0.5802 0.5694 0.5355 8.8813 0.5568 8.8963 0.5427 0.5687 8.8851 0.5524 0.5789 8.8610 0.5604 0.5758 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 -0.8724 0.4252 0.4553 0.4355 -0.8874 0.4680 -0.8797 0.4198 0.4306 0.4645 -0.8813 0.4432 -0.8963 0.4573 0.4313 -0.8851 0.4476 0.4211 -0.8610 0.4396 0.4242 1.6636 0.8012 0.8127 0.8218 1.6687 0.8057 1.6535 0.8047 0.7970 0.8104 1.6676 0.8227 1.6529 0.8155 0.8239 1.6399 0.8277 0.8044 1.6625 0.8230 0.8093 1.6636 0.8012 0.8127 0.8218 1.6687 0.8057 1.6535 0.8047 0.7970 0.8104 1.6676 0.8227 1.6529 0.8155 0.8239 1.6399 0.8277 0.8044 1.6625 0.8230 0.8093 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7991 0.6750 0.1315 0.7386 0.6042 0.7934 0.1032 0.1973 0.8034 0.6192 0.1921 0.7029 0.1829 0.1222 0.6702 0.7445 0.1465 0.6413 0.8028 0.7189 0.7910 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007402217 -533.915414259025 -1.46639 0.06893 -1.39746 0.56120 -0.01542 0.54577 -1.04231 0.12411 -0.91819 1.75894 4.47086 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:.0368,1.3052,-1.6399;-.1474,1.9465,-2.3269;-.6346,1.4373,-.9426;1.743,1.2216,-.5881;-1.7465,1.2577,.4415;-2.1227,.3396,.3203;-2.4445,-1.204,.0202;-3.208,-1.4269,-.5143;-2.4621,1.8328,.706;-1.6473,-1.4856,-.5105;2.3396,.9605,.128;1.8336,1.1559,.9383;-.2903,-1.6476,-1.4099;.459,-1.7843,-.7904;-.1307,-.7683,-1.7781;1.7572,-1.6319,.3733;2.098,-.7113,.2544;2.5158,-2.2123,.3084;.4769,.8701,2.2177;-.3376,1.0392,1.7195;.5513,-.0876,2.2482; 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 393.3215078685 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.002e-02 Time for diagonalization 0.005 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:.0368,1.3052,-1.6399;-.1474,1.9465,-2.3269;-.6346,1.4373,-.9426;1.743,1.2216,-.5881;-1.7465,1.2577,.4415;-2.1227,.3396,.3203;-2.4445,-1.204,.0202;-3.208,-1.4269,-.5143;-2.4621,1.8328,.706;-1.6473,-1.4856,-.5105;2.3396,.9605,.128;1.8336,1.1559,.9383;-.2903,-1.6476,-1.4099;.459,-1.7843,-.7904;-.1307,-.7683,-1.7781;1.7572,-1.6319,.3733;2.098,-.7113,.2544;2.5158,-2.2123,.3084;.4769,.8701,2.2177;-.3376,1.0392,1.7195;.5513,-.0876,2.2482; -533.96593993 393.32150787 -927.28744780 -1519.82577095 592.53832315 -1064.74530022 530.77936029 2.00600359 35.000075176483 35.000075176483 70.000150352966 -35.079569802485 -3.124686403255 -38.204256205740 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 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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 -530.7146 -530.5959 -530.1688 -529.8804 -529.8142 -529.7221 -529.6135 -30.8860 -30.4840 -30.1937 -30.0708 -29.7906 -29.5467 -29.3387 -17.0040 -16.5416 -16.0373 -15.9750 -15.6964 -15.5568 -15.4143 -13.5121 -12.7404 -12.5487 -12.2092 -11.8704 -11.7646 -11.1404 -10.5804 -10.3741 -10.0663 -9.7783 -9.6897 -9.5684 -9.3401 2.4568 3.7195 3.8377 4.2142 5.0337 5.9258 6.2354 7.3893 8.0977 8.4737 8.8027 9.1020 9.3422 10.1800 21.9476 22.5757 23.1164 23.4632 23.8877 24.0616 24.7979 25.1753 25.2979 25.4724 26.1187 26.5722 26.8410 27.2156 27.2704 27.7093 28.3375 28.7373 29.1714 29.5042 30.1111 30.3237 31.0764 31.5806 31.9153 32.3707 32.8314 33.4649 34.1333 34.4574 35.4893 35.6519 37.2245 37.7210 39.1296 45.8052 47.9136 48.0275 48.1389 48.2101 48.3282 48.4613 48.5348 48.6842 48.7902 48.8596 48.9184 49.0300 49.1669 49.2361 49.3046 49.5528 49.7275 49.8937 50.2154 51.3775 52.2556 52.8896 53.1931 53.4812 54.1927 54.7222 55.3669 66.8136 68.0482 68.5086 69.0572 69.5714 70.1256 70.2120 73.2707 73.6759 74.2220 74.8031 74.9804 75.5403 76.7230 686.1150 690.4373 691.1236 691.9160 694.3206 695.4697 696.2993 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 -0.871789 0.425940 0.455504 0.435945 -0.887882 0.468526 -0.879948 0.419822 0.431117 0.464533 -0.882500 0.442568 -0.896788 0.457551 0.431646 -0.885566 0.447565 0.421130 -0.861345 0.440149 0.423822 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 8.8718 0.5741 0.5445 0.5641 8.8879 0.5315 8.8799 0.5802 0.5689 0.5355 8.8825 0.5574 8.8968 0.5424 0.5684 8.8856 0.5524 0.5789 8.8613 0.5599 0.5762 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 -0.8718 0.4259 0.4555 0.4359 -0.8879 0.4685 -0.8799 0.4198 0.4311 0.4645 -0.8825 0.4426 -0.8968 0.4576 0.4316 -0.8856 0.4476 0.4211 -0.8613 0.4401 0.4238 1.6661 0.8006 0.8126 0.8223 1.6687 0.8054 1.6532 0.8047 0.7965 0.8104 1.6669 0.8230 1.6527 0.8153 0.8235 1.6393 0.8279 0.8043 1.6622 0.8227 0.8094 1.6661 0.8006 0.8126 0.8223 1.6687 0.8054 1.6532 0.8047 0.7965 0.8104 1.6669 0.8230 1.6527 0.8153 0.8235 1.6393 0.8279 0.8043 1.6622 0.8227 0.8094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.7985 0.6746 0.1315 0.7355 0.6036 0.7929 0.1042 0.1974 0.8034 0.6188 0.1924 0.7032 0.1841 0.1223 0.6694 0.7445 0.1471 0.6402 0.8028 0.7176 0.7915 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007421482 -533.915416443361 -1.45492 0.05894 -1.39598 0.56331 -0.01048 0.55283 -1.01346 0.11177 -0.90169 1.75141 4.45172 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:.0383,1.3062,-1.638;-.1436,1.9496,-2.3238;-.6353,1.4361,-.9422;1.7432,1.2193,-.5904;-1.7455,1.2554,.4425;-2.1235,.3384,.3187;-2.4443,-1.205,.0199;-3.2073,-1.4277,-.5156;-2.4612,1.8328,.7067;-1.6464,-1.4844,-.5107;2.3381,.9598,.1276;1.831,1.1592,.9364;-.2898,-1.6495,-1.4099;.4586,-1.7846,-.7888;-.1316,-.7698,-1.7778;1.7566,-1.632,.3751;2.0957,-.7117,.2489;2.5155,-2.2122,.3074;.4776,.871,2.2189;-.3365,1.0424,1.7204;.5499,-.0868,2.2495; 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 393.3420060223 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 3.001e-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 0.014 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:.0383,1.3062,-1.638;-.1436,1.9496,-2.3238;-.6353,1.4361,-.9422;1.7432,1.2193,-.5904;-1.7455,1.2554,.4425;-2.1235,.3384,.3187;-2.4443,-1.205,.0199;-3.2073,-1.4277,-.5156;-2.4612,1.8328,.7067;-1.6464,-1.4844,-.5107;2.3381,.9598,.1276;1.831,1.1592,.9364;-.2898,-1.6495,-1.4099;.4586,-1.7846,-.7888;-.1316,-.7698,-1.7778;1.7566,-1.632,.3751;2.0957,-.7117,.2489;2.5155,-2.2122,.3074;.4776,.871,2.2189;-.3365,1.0424,1.7204;.5499,-.0868,2.2495; -533.96598254 393.34200602 -927.30798856 -1519.86860006 592.56061150 -1064.74186544 530.77588291 2.00601026 35.000074954543 35.000074954543 70.000149909086 -35.079049804964 -3.124675596781 -38.203725401745 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 -530.7232 -530.6002 -530.1711 -529.8789 -529.8077 -529.7290 -529.6092 -30.8843 -30.4844 -30.1949 -30.0670 -29.7850 -29.5481 -29.3362 -17.0019 -16.5445 -16.0398 -15.9693 -15.6941 -15.5582 -15.4140 -13.5118 -12.7419 -12.5498 -12.2072 -11.8679 -11.7636 -11.1422 -10.5799 -10.3760 -10.0690 -9.7783 -9.6838 -9.5740 -9.3349 2.4517 3.7135 3.8382 4.2085 5.0352 5.9192 6.2378 7.3860 8.0984 8.4692 8.8059 9.1033 9.3424 10.1797 21.9367 22.5740 23.1156 23.4577 23.8800 24.0644 24.7955 25.1714 25.3001 25.4713 26.1062 26.5641 26.8390 27.2210 27.2744 27.7063 28.3260 28.7343 29.1762 29.5119 30.1072 30.3246 31.0776 31.5643 31.9218 32.3665 32.8272 33.4692 34.1379 34.4668 35.4934 35.6473 37.2094 37.7145 39.1338 45.8064 47.9128 48.0280 48.1411 48.2104 48.3308 48.4607 48.5332 48.6855 48.7870 48.8576 48.9226 49.0366 49.1719 49.2314 49.3057 49.5539 49.7264 49.8953 50.2148 51.3738 52.2541 52.8857 53.1920 53.4743 54.1888 54.7176 55.3662 66.8086 68.0513 68.5140 69.0456 69.5609 70.0909 70.1924 73.2699 73.6433 74.2653 74.8193 74.9751 75.5187 76.7306 686.1089 690.4424 691.1250 691.9166 694.3246 695.4798 696.3089 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 -0.871914 0.425956 0.455448 0.435985 -0.887818 0.468545 -0.879812 0.419835 0.431039 0.464426 -0.882610 0.442581 -0.896487 0.457462 0.431444 -0.885421 0.447598 0.421073 -0.861401 0.440111 0.423961 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 8.8719 0.5740 0.5446 0.5640 8.8878 0.5315 8.8798 0.5802 0.5690 0.5356 8.8826 0.5574 8.8965 0.5425 0.5686 8.8854 0.5524 0.5789 8.8614 0.5599 0.5760 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 -0.8719 0.4260 0.4554 0.4360 -0.8878 0.4685 -0.8798 0.4198 0.4310 0.4644 -0.8826 0.4426 -0.8965 0.4575 0.4314 -0.8854 0.4476 0.4211 -0.8614 0.4401 0.4240 1.6660 0.8006 0.8127 0.8223 1.6687 0.8053 1.6533 0.8047 0.7966 0.8105 1.6668 0.8231 1.6530 0.8155 0.8235 1.6396 0.8279 0.8043 1.6622 0.8227 0.8093 1.6660 0.8006 0.8127 0.8223 1.6687 0.8053 1.6533 0.8047 0.7966 0.8105 1.6668 0.8231 1.6530 0.8155 0.8235 1.6396 0.8279 0.8043 1.6622 0.8227 0.8093 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7984 0.6744 0.1318 0.7352 0.6033 0.7930 0.1041 0.1977 0.8034 0.6187 0.1926 0.7032 0.1843 0.1224 0.6691 0.7449 0.1476 0.6400 0.8028 0.7176 0.7914 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007422921 -533.915438527434 -1.45959 0.05938 -1.40021 0.57341 -0.01327 0.56014 -1.02672 0.11459 -0.91213 1.76248 4.47986 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:.0387,1.3069,-1.6364;-.1376,1.9562,-2.3186;-.6356,1.4361,-.9407;1.7412,1.2162,-.5929;-1.7449,1.2537,.4412;-2.1231,.336,.3211;-2.4442,-1.2058,.0185;-3.2065,-1.4279,-.5182;-2.4612,1.8323,.7076;-1.6456,-1.4848,-.5107;2.3364,.9583,.1255;1.8305,1.1602,.9346;-.2896,-1.6524,-1.4088;.4606,-1.7861,-.7891;-.1321,-.7742,-1.7804;1.7553,-1.632,.3771;2.0927,-.7118,.2438;2.5143,-2.2122,.3059;.4779,.8751,2.2197;-.3374,1.0455,1.7223;.5499,-.0828,2.2533; 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 393.3518939712 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.999e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 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:.0387,1.3069,-1.6364;-.1376,1.9562,-2.3186;-.6356,1.4361,-.9407;1.7412,1.2162,-.5929;-1.7449,1.2537,.4412;-2.1231,.336,.3211;-2.4442,-1.2058,.0185;-3.2065,-1.4279,-.5182;-2.4612,1.8323,.7076;-1.6456,-1.4848,-.5107;2.3364,.9583,.1255;1.8305,1.1602,.9346;-.2896,-1.6524,-1.4088;.4606,-1.7861,-.7891;-.1321,-.7742,-1.7804;1.7553,-1.632,.3771;2.0927,-.7118,.2438;2.5143,-2.2122,.3059;.4779,.8751,2.2197;-.3374,1.0455,1.7223;.5499,-.0828,2.2533; -533.96599732 393.35189397 -927.31789129 -1519.89600868 592.57811739 -1064.73616335 530.77016603 2.00602112 35.000071635834 35.000071635834 70.000143271668 -35.078321001072 -3.124659844563 -38.202980845634 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 -530.7274 -530.5943 -530.1683 -529.8771 -529.8061 -529.7323 -529.6061 -30.8756 -30.4747 -30.1927 -30.0626 -29.7803 -29.5475 -29.3321 -16.9916 -16.5399 -16.0395 -15.9644 -15.6929 -15.5586 -15.4148 -13.5099 -12.7354 -12.5479 -12.2029 -11.8647 -11.7623 -11.1413 -10.5780 -10.3685 -10.0658 -9.7768 -9.6786 -9.5769 -9.3325 2.4501 3.7096 3.8397 4.2045 5.0307 5.9125 6.2414 7.3842 8.1013 8.4634 8.8096 9.1091 9.3476 10.1848 21.9260 22.5684 23.1193 23.4571 23.8747 24.0632 24.7937 25.1665 25.3034 25.4694 26.0907 26.5567 26.8342 27.2210 27.2784 27.7021 28.3052 28.7333 29.1831 29.5154 30.1046 30.3389 31.0763 31.5456 31.9328 32.3629 32.8330 33.4705 34.1430 34.4651 35.5067 35.6386 37.2027 37.7094 39.1264 45.8112 47.9228 48.0267 48.1467 48.2209 48.3393 48.4642 48.5339 48.6885 48.7836 48.8614 48.9272 49.0422 49.1759 49.2277 49.3106 49.5536 49.7274 49.8983 50.2149 51.3684 52.2550 52.8731 53.1944 53.4669 54.1873 54.7063 55.3625 66.8030 68.0538 68.5122 69.0465 69.5435 70.0519 70.1755 73.2711 73.6293 74.2825 74.8382 74.9666 75.5062 76.7569 686.1084 690.4498 691.1201 691.9173 694.3286 695.4908 696.3160 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 -0.872189 0.425838 0.455620 0.436056 -0.887713 0.468796 -0.879952 0.419872 0.430863 0.464613 -0.882816 0.442632 -0.896297 0.457370 0.431413 -0.885217 0.447547 0.420932 -0.861369 0.439957 0.424045 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 8.8722 0.5742 0.5444 0.5639 8.8877 0.5312 8.8800 0.5801 0.5691 0.5354 8.8828 0.5574 8.8963 0.5426 0.5686 8.8852 0.5525 0.5791 8.8614 0.5600 0.5760 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 -0.8722 0.4258 0.4556 0.4361 -0.8877 0.4688 -0.8800 0.4199 0.4309 0.4646 -0.8828 0.4426 -0.8963 0.4574 0.4314 -0.8852 0.4475 0.4209 -0.8614 0.4400 0.4240 1.6656 0.8007 0.8125 0.8224 1.6689 0.8050 1.6532 0.8046 0.7968 0.8103 1.6668 0.8230 1.6530 0.8157 0.8233 1.6399 0.8279 0.8044 1.6621 0.8228 0.8092 1.6656 0.8007 0.8125 0.8224 1.6689 0.8050 1.6532 0.8046 0.7968 0.8103 1.6668 0.8230 1.6530 0.8157 0.8233 1.6399 0.8279 0.8044 1.6621 0.8228 0.8092 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7985 0.6740 0.1321 0.7345 0.6030 0.7931 0.1041 0.1977 0.8033 0.6185 0.1926 0.7033 0.1847 0.1222 0.6686 0.7455 0.1482 0.6396 0.8030 0.7177 0.7915 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007422280 -533.915444822445 -1.45603 0.05790 -1.39812 0.57863 -0.01527 0.56336 -1.02828 0.11555 -0.91273 1.76216 4.47905 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:.0404,1.3101,-1.6324;-.1295,1.9666,-2.3094;-.6378,1.434,-.9389;1.7352,1.2114,-.5964;-1.7434,1.2512,.4436;-2.1244,.3356,.3127;-2.4434,-1.207,.0174;-3.2056,-1.4291,-.5193;-2.4606,1.8303,.7091;-1.6447,-1.4865,-.5116;2.3327,.9558,.121;1.8299,1.1611,.9313;-.2892,-1.6567,-1.4086;.4603,-1.7878,-.7871;-.1322,-.78,-1.7836;1.7539,-1.6328,.3766;2.0901,-.7119,.2436;2.5131,-2.2123,.303;.4792,.8813,2.2216;-.3359,1.0496,1.7229;.5515,-.0763,2.2593; 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 393.3862316532 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 2.995e-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 0.004 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:.0404,1.3101,-1.6324;-.1295,1.9666,-2.3094;-.6378,1.434,-.9389;1.7352,1.2114,-.5964;-1.7434,1.2512,.4436;-2.1244,.3356,.3127;-2.4434,-1.207,.0174;-3.2056,-1.4291,-.5193;-2.4606,1.8303,.7091;-1.6447,-1.4865,-.5116;2.3327,.9558,.121;1.8299,1.1611,.9313;-.2892,-1.6567,-1.4086;.4603,-1.7878,-.7871;-.1322,-.78,-1.7836;1.7539,-1.6328,.3766;2.0901,-.7119,.2436;2.5131,-2.2123,.303;.4792,.8813,2.2216;-.3359,1.0496,1.7229;.5515,-.0763,2.2593; -533.96601584 393.38623165 -927.35224750 -1519.96667081 592.61442332 -1064.73475820 530.76874235 2.00602385 35.000068551053 35.000068551053 70.000137102106 -35.078128503260 -3.124720440435 -38.202848943695 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 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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 -530.7318 -530.5947 -530.1742 -529.8728 -529.8001 -529.7401 -529.5988 -30.8752 -30.4732 -30.1961 -30.0588 -29.7759 -29.5492 -29.3269 -16.9911 -16.5379 -16.0439 -15.9602 -15.6928 -15.5637 -15.4135 -13.5097 -12.7369 -12.5517 -12.2012 -11.8620 -11.7587 -11.1402 -10.5739 -10.3671 -10.0741 -9.7717 -9.6748 -9.5824 -9.3269 2.4490 3.7084 3.8419 4.1988 5.0298 5.9009 6.2533 7.3868 8.1082 8.4534 8.8230 9.1165 9.3557 10.1929 21.9152 22.5605 23.1224 23.4521 23.8708 24.0640 24.7914 25.1597 25.3035 25.4722 26.0773 26.5576 26.8310 27.2354 27.2776 27.6957 28.2750 28.7431 29.1846 29.5141 30.1061 30.3544 31.0755 31.5461 31.9411 32.3620 32.8229 33.4767 34.1376 34.4757 35.5163 35.6327 37.2099 37.7086 39.1363 45.8166 47.9128 48.0346 48.1488 48.2247 48.3446 48.4622 48.5332 48.6883 48.7839 48.8578 48.9311 49.0455 49.1799 49.2245 49.3106 49.5555 49.7289 49.9008 50.2143 51.3621 52.2633 52.8507 53.1896 53.4547 54.1860 54.6980 55.3717 66.8292 68.0615 68.5214 69.0494 69.5507 70.0320 70.1876 73.2884 73.6569 74.2935 74.8484 74.9776 75.5389 76.7641 686.1024 690.4709 691.1426 691.9140 694.3523 695.5152 696.3294 -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 -0.872427 0.425863 0.455531 0.436457 -0.887534 0.468616 -0.879605 0.419810 0.430815 0.464668 -0.883359 0.442471 -0.895958 0.457639 0.431151 -0.885353 0.447656 0.420874 -0.861443 0.440189 0.423939 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 8.8724 0.5741 0.5445 0.5635 8.8875 0.5314 8.8796 0.5802 0.5692 0.5353 8.8834 0.5575 8.8960 0.5424 0.5688 8.8854 0.5523 0.5791 8.8614 0.5598 0.5761 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 -0.8724 0.4259 0.4555 0.4365 -0.8875 0.4686 -0.8796 0.4198 0.4308 0.4647 -0.8834 0.4425 -0.8960 0.4576 0.4312 -0.8854 0.4477 0.4209 -0.8614 0.4402 0.4239 1.6652 0.8007 0.8127 0.8225 1.6691 0.8051 1.6537 0.8047 0.7968 0.8102 1.6665 0.8232 1.6532 0.8155 0.8232 1.6397 0.8278 0.8045 1.6620 0.8225 0.8092 1.6652 0.8007 0.8127 0.8225 1.6691 0.8051 1.6537 0.8047 0.7968 0.8102 1.6665 0.8232 1.6532 0.8155 0.8232 1.6397 0.8278 0.8045 1.6620 0.8225 0.8092 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7985 0.6735 0.1327 0.7331 0.6025 0.7931 0.1041 0.1984 0.8034 0.6183 0.1928 0.7036 0.1853 0.1220 0.6676 0.7466 0.1490 0.6390 0.8030 0.7176 0.7918 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007422637 -533.915441761106 -1.45758 0.05613 -1.40145 0.58324 -0.01780 0.56544 -1.03469 0.11638 -0.91832 1.76836 4.49482 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:.0403,1.311,-1.6317;-.1248,1.9746,-2.3029;-.6359,1.435,-.9362;1.7299,1.2083,-.5982;-1.7436,1.2504,.4424;-2.1218,.3329,.3166;-2.4433,-1.2074,.0152;-3.2054,-1.4282,-.5223;-2.4613,1.8274,.7086;-1.6444,-1.488,-.5131;2.3296,.9538,.1182;1.8296,1.1627,.9291;-.2886,-1.6604,-1.4089;.4589,-1.7892,-.7843;-.1315,-.7848,-1.7858;1.753,-1.6338,.3757;2.0883,-.7123,.2433;2.5126,-2.2126,.3011;.4798,.8862,2.2225;-.3342,1.0521,1.7214;.5524,-.0711,2.2642; 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 393.3889284338 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 2.989e-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 0.011 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 4 111.99579999999999 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:.0403,1.311,-1.6317;-.1248,1.9746,-2.3029;-.6359,1.435,-.9362;1.7299,1.2083,-.5982;-1.7436,1.2504,.4424;-2.1218,.3329,.3166;-2.4433,-1.2074,.0152;-3.2054,-1.4282,-.5223;-2.4613,1.8274,.7086;-1.6444,-1.488,-.5131;2.3296,.9538,.1182;1.8296,1.1627,.9291;-.2886,-1.6604,-1.4089;.4589,-1.7892,-.7843;-.1315,-.7848,-1.7858;1.753,-1.6338,.3757;2.0883,-.7123,.2433;2.5126,-2.2126,.3011;.4798,.8862,2.2225;-.3342,1.0521,1.7214;.5524,-.0711,2.2642; -533.96600936 393.38892843 -927.35493779 -1519.96904381 592.61410602 -1064.73693267 530.77092331 2.00601971 35.000065739840 35.000065739840 70.000131479680 -35.078480946635 -3.124780263473 -38.203261210108 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 -530.7322 -530.5916 -530.1746 -529.8708 -529.8050 -529.7399 -529.6018 -30.8778 -30.4725 -30.1972 -30.0604 -29.7804 -29.5507 -29.3276 -16.9941 -16.5390 -16.0433 -15.9601 -15.6974 -15.5657 -15.4170 -13.5148 -12.7370 -12.5527 -12.2021 -11.8637 -11.7624 -11.1417 -10.5787 -10.3631 -10.0717 -9.7723 -9.6784 -9.5811 -9.3295 2.4500 3.7116 3.8436 4.1993 5.0237 5.8974 6.2558 7.3885 8.1151 8.4498 8.8239 9.1236 9.3639 10.1991 21.9163 22.5521 23.1226 23.4454 23.8671 24.0623 24.7949 25.1554 25.3075 25.4741 26.0806 26.5557 26.8286 27.2310 27.2747 27.6897 28.2600 28.7494 29.1804 29.5165 30.1005 30.3735 31.0705 31.5512 31.9470 32.3648 32.8394 33.4803 34.1232 34.4761 35.5253 35.6275 37.2162 37.7096 39.1403 45.8192 47.9132 48.0308 48.1445 48.2267 48.3479 48.4617 48.5306 48.6896 48.7851 48.8584 48.9296 49.0442 49.1755 49.2239 49.3048 49.5517 49.7263 49.8941 50.2106 51.3590 52.2718 52.8392 53.1878 53.4397 54.1877 54.6922 55.3807 66.8385 68.0648 68.5240 69.0661 69.5514 70.0499 70.2020 73.3013 73.6517 74.2994 74.8700 74.9970 75.5728 76.7765 686.1081 690.4832 691.1521 691.9128 694.3646 695.5212 696.3324 -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 -0.872593 0.425905 0.455690 0.436538 -0.887858 0.468920 -0.879906 0.419941 0.430949 0.464696 -0.883623 0.442372 -0.895743 0.457760 0.431177 -0.885543 0.447794 0.420907 -0.861233 0.439982 0.423869 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 8.8726 0.5741 0.5443 0.5635 8.8879 0.5311 8.8799 0.5801 0.5691 0.5353 8.8836 0.5576 8.8957 0.5422 0.5688 8.8855 0.5522 0.5791 8.8612 0.5600 0.5761 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 -0.8726 0.4259 0.4557 0.4365 -0.8879 0.4689 -0.8799 0.4199 0.4309 0.4647 -0.8836 0.4424 -0.8957 0.4578 0.4312 -0.8855 0.4478 0.4209 -0.8612 0.4400 0.4239 1.6651 0.8006 0.8125 0.8227 1.6689 0.8048 1.6534 0.8046 0.7967 0.8102 1.6663 0.8232 1.6535 0.8154 0.8229 1.6395 0.8277 0.8045 1.6620 0.8227 0.8091 1.6651 0.8006 0.8125 0.8227 1.6689 0.8048 1.6534 0.8046 0.7967 0.8102 1.6663 0.8232 1.6535 0.8154 0.8229 1.6395 0.8277 0.8045 1.6620 0.8227 0.8091 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7984 0.6733 0.1327 0.7322 0.6023 0.7930 0.1041 0.1982 0.8033 0.6181 0.1929 0.7039 0.1855 0.1218 0.6671 0.7474 0.1494 0.6386 0.8030 0.7177 0.7920 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007422736 -533.915447568684 -1.44988 0.05408 -1.39580 0.58834 -0.01902 0.56933 -1.01981 0.11329 -0.90652 1.75903 4.47110 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:.0403,1.3141,-1.63;-.1203,1.9829,-2.2966;-.6369,1.4364,-.9354;1.7243,1.2064,-.5989;-1.7435,1.2493,.4417;-2.1196,.3305,.3186;-2.4438,-1.2079,.0136;-3.2056,-1.4267,-.5251;-2.4622,1.8242,.708;-1.6447,-1.4902,-.5139;2.3281,.9519,.1143;1.8324,1.1605,.9276;-.2886,-1.6648,-1.4077;.4622,-1.7917,-.7864;-.1314,-.792,-1.7906;1.7513,-1.6346,.3758;2.0861,-.7126,.2447;2.5109,-2.213,.2989;.481,.8931,2.2229;-.3346,1.0547,1.7232;.5541,-.064,2.2704; 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 393.3444672909 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 2.984e-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 0.021 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 4 111.99579999999999 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:.0403,1.3141,-1.63;-.1203,1.9829,-2.2966;-.6369,1.4364,-.9354;1.7243,1.2064,-.5989;-1.7435,1.2493,.4417;-2.1196,.3305,.3186;-2.4438,-1.2079,.0136;-3.2056,-1.4267,-.5251;-2.4622,1.8242,.708;-1.6447,-1.4902,-.5139;2.3281,.9519,.1143;1.8324,1.1605,.9276;-.2886,-1.6648,-1.4077;.4622,-1.7917,-.7864;-.1314,-.792,-1.7906;1.7513,-1.6346,.3758;2.0861,-.7126,.2447;2.5109,-2.213,.2989;.481,.8931,2.2229;-.3346,1.0547,1.7232;.5541,-.064,2.2704; -533.96595938 393.34446729 -927.31042667 -1519.88219216 592.57176549 -1064.73908875 530.77312937 2.00601543 35.000059900419 35.000059900419 70.000119800838 -35.078823871359 -3.124812792776 -38.203636664135 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 -530.7254 -530.5812 -530.1721 -529.8711 -529.8092 -529.7432 -529.5964 -30.8765 -30.4685 -30.1974 -30.0596 -29.7828 -29.5518 -29.3258 -16.9906 -16.5343 -16.0423 -15.9597 -15.6989 -15.5684 -15.4137 -13.5139 -12.7320 -12.5550 -12.2012 -11.8638 -11.7623 -11.1420 -10.5779 -10.3554 -10.0682 -9.7693 -9.6788 -9.5844 -9.3293 2.4556 3.7169 3.8471 4.1995 5.0173 5.8870 6.2631 7.3934 8.1203 8.4391 8.8334 9.1341 9.3746 10.2076 21.9129 22.5411 23.1278 23.4469 23.8691 24.0575 24.8049 25.1569 25.3081 25.4797 26.0859 26.5577 26.8257 27.2312 27.2757 27.6835 28.2288 28.7635 29.1816 29.5160 30.1002 30.3966 31.0699 31.5544 31.9583 32.3641 32.8475 33.4808 34.1155 34.4687 35.5304 35.6186 37.2226 37.7138 39.1276 45.8265 47.9172 48.0323 48.1440 48.2326 48.3549 48.4639 48.5304 48.6895 48.7823 48.8604 48.9284 49.0434 49.1735 49.2231 49.3063 49.5511 49.7233 49.8941 50.2082 51.3572 52.2769 52.8152 53.1896 53.4343 54.1877 54.6795 55.3819 66.8549 68.0685 68.5273 69.0937 69.5565 70.0666 70.2090 73.3246 73.6876 74.2818 74.8934 74.9995 75.5986 76.7990 686.1158 690.4981 691.1543 691.9046 694.3784 695.5368 696.3370 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 -0.872764 0.425765 0.455769 0.436728 -0.887851 0.469053 -0.879957 0.419905 0.430860 0.464957 -0.883928 0.442333 -0.895481 0.457900 0.431032 -0.885520 0.447755 0.420827 -0.861139 0.439987 0.423768 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 8.8728 0.5742 0.5442 0.5633 8.8879 0.5309 8.8800 0.5801 0.5691 0.5350 8.8839 0.5577 8.8955 0.5421 0.5690 8.8855 0.5522 0.5792 8.8611 0.5600 0.5762 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 -0.8728 0.4258 0.4558 0.4367 -0.8879 0.4691 -0.8800 0.4199 0.4309 0.4650 -0.8839 0.4423 -0.8955 0.4579 0.4310 -0.8855 0.4478 0.4208 -0.8611 0.4400 0.4238 1.6646 0.8007 0.8125 0.8228 1.6689 0.8047 1.6534 0.8046 0.7968 0.8099 1.6662 0.8232 1.6535 0.8154 0.8225 1.6395 0.8278 0.8045 1.6619 0.8227 0.8090 1.6646 0.8007 0.8125 0.8228 1.6689 0.8047 1.6534 0.8046 0.7968 0.8099 1.6662 0.8232 1.6535 0.8154 0.8225 1.6395 0.8278 0.8045 1.6619 0.8227 0.8090 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7986 0.6731 0.1328 0.7312 0.6023 0.7931 0.1041 0.1982 0.8033 0.6181 0.1926 0.7042 0.1860 0.1214 0.6664 0.7485 0.1501 0.6382 0.8030 0.7177 0.7923 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007418524 -533.915446221535 -1.44432 0.05217 -1.39215 0.58563 -0.01998 0.56565 -1.01266 0.11251 -0.90015 1.75166 4.45236 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:.0397,1.3141,-1.6304;-.12,1.9855,-2.2948;-.6357,1.4371,-.9341;1.7243,1.206,-.5993;-1.7433,1.2486,.4426;-2.12,.3306,.3163;-2.4437,-1.2083,.013;-3.2054,-1.4268,-.5259;-2.4626,1.8238,.7076;-1.6447,-1.4914,-.5139;2.3278,.9516,.1143;1.8321,1.1616,.9272;-.2886,-1.6664,-1.4083;.4604,-1.7928,-.7846;-.1308,-.7936,-1.7908;1.7512,-1.635,.3752;2.0855,-.7129,.2432;2.511,-2.2131,.2982;.4815,.8942,2.2243;-.3334,1.0565,1.7236;.5542,-.0628,2.2714; 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 393.2926167866 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 2.985e-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:.0397,1.3141,-1.6304;-.12,1.9855,-2.2948;-.6357,1.4371,-.9341;1.7243,1.206,-.5993;-1.7433,1.2486,.4426;-2.12,.3306,.3163;-2.4437,-1.2083,.013;-3.2054,-1.4268,-.5259;-2.4626,1.8238,.7076;-1.6447,-1.4914,-.5139;2.3278,.9516,.1143;1.8321,1.1616,.9272;-.2886,-1.6664,-1.4083;.4604,-1.7928,-.7846;-.1308,-.7936,-1.7908;1.7512,-1.635,.3752;2.0855,-.7129,.2432;2.511,-2.2131,.2982;.4815,.8942,2.2243;-.3334,1.0565,1.7236;.5542,-.0628,2.2714; -533.96593532 393.29261679 -927.25855211 -1519.77695835 592.51840624 -1064.73859761 530.77266229 2.00601627 35.000060173362 35.000060173362 70.000120346724 -35.078734476107 -3.124782578577 -38.203517054685 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 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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 -530.7261 -530.5826 -530.1727 -529.8705 -529.8088 -529.7445 -529.5999 -30.8755 -30.4682 -30.1979 -30.0603 -29.7834 -29.5532 -29.3275 -16.9883 -16.5327 -16.0425 -15.9592 -15.7000 -15.5690 -15.4162 -13.5136 -12.7338 -12.5550 -12.2031 -11.8633 -11.7630 -11.1437 -10.5772 -10.3551 -10.0701 -9.7705 -9.6795 -9.5837 -9.3313 2.4537 3.7154 3.8465 4.1984 5.0164 5.8853 6.2593 7.3909 8.1205 8.4382 8.8291 9.1312 9.3728 10.2073 21.9120 22.5390 23.1291 23.4443 23.8684 24.0601 24.8052 25.1548 25.3092 25.4792 26.0843 26.5574 26.8279 27.2334 27.2745 27.6827 28.2278 28.7595 29.1769 29.5142 30.0971 30.3894 31.0649 31.5531 31.9555 32.3648 32.8469 33.4812 34.1058 34.4714 35.5290 35.6175 37.2189 37.7113 39.1315 45.8255 47.9157 48.0328 48.1441 48.2322 48.3540 48.4639 48.5307 48.6895 48.7831 48.8583 48.9281 49.0432 49.1720 49.2216 49.3036 49.5494 49.7240 49.8902 50.2053 51.3530 52.2782 52.8143 53.1840 53.4307 54.1860 54.6769 55.3892 66.8514 68.0636 68.5219 69.0839 69.5531 70.0604 70.2077 73.3204 73.6741 74.2884 74.8924 75.0024 75.6010 76.7965 686.1144 690.4965 691.1545 691.8987 694.3768 695.5344 696.3337 -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 -0.872765 0.425754 0.455661 0.436647 -0.887844 0.469007 -0.879859 0.419897 0.430813 0.464919 -0.883837 0.442277 -0.895433 0.457934 0.431053 -0.885545 0.447796 0.420852 -0.861106 0.440008 0.423772 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 8.8728 0.5742 0.5443 0.5634 8.8878 0.5310 8.8799 0.5801 0.5692 0.5351 8.8838 0.5577 8.8954 0.5421 0.5689 8.8855 0.5522 0.5791 8.8611 0.5600 0.5762 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 -0.8728 0.4258 0.4557 0.4366 -0.8878 0.4690 -0.8799 0.4199 0.4308 0.4649 -0.8838 0.4423 -0.8954 0.4579 0.4311 -0.8855 0.4478 0.4209 -0.8611 0.4400 0.4238 1.6645 0.8007 0.8126 0.8229 1.6689 0.8048 1.6535 0.8046 0.7968 0.8099 1.6662 0.8233 1.6536 0.8153 0.8225 1.6395 0.8278 0.8045 1.6620 0.8227 0.8090 1.6645 0.8007 0.8126 0.8229 1.6689 0.8048 1.6535 0.8046 0.7968 0.8099 1.6662 0.8233 1.6536 0.8153 0.8225 1.6395 0.8278 0.8045 1.6620 0.8227 0.8090 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7986 0.6732 0.1328 0.7312 0.6022 0.7931 0.1040 0.1983 0.8033 0.6182 0.1925 0.7043 0.1859 0.1214 0.6663 0.7487 0.1501 0.6382 0.8030 0.7178 0.7923 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007416813 -533.915446962177 -1.44340 0.05251 -1.39089 0.59090 -0.02154 0.56935 -1.01325 0.11273 -0.90052 1.75205 4.45335 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:.0397,1.3141,-1.6304;-.12,1.9855,-2.2948;-.6357,1.4371,-.9341;1.7243,1.206,-.5993;-1.7433,1.2486,.4426;-2.12,.3306,.3163;-2.4437,-1.2083,.013;-3.2054,-1.4268,-.5259;-2.4626,1.8238,.7076;-1.6447,-1.4914,-.5139;2.3278,.9516,.1143;1.8321,1.1616,.9272;-.2886,-1.6664,-1.4083;.4604,-1.7928,-.7846;-.1308,-.7936,-1.7908;1.7512,-1.635,.3752;2.0855,-.7129,.2432;2.511,-2.2131,.2982;.4815,.8942,2.2243;-.3334,1.0565,1.7236;.5542,-.0628,2.2714; 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 393.2926167866 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 2.985e-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:.0397,1.3141,-1.6304;-.12,1.9855,-2.2948;-.6357,1.4371,-.9341;1.7243,1.206,-.5993;-1.7433,1.2486,.4426;-2.12,.3306,.3163;-2.4437,-1.2083,.013;-3.2054,-1.4268,-.5259;-2.4626,1.8238,.7076;-1.6447,-1.4914,-.5139;2.3278,.9516,.1143;1.8321,1.1616,.9272;-.2886,-1.6664,-1.4083;.4604,-1.7928,-.7846;-.1308,-.7936,-1.7908;1.7512,-1.635,.3752;2.0855,-.7129,.2432;2.511,-2.2131,.2982;.4815,.8942,2.2243;-.3334,1.0565,1.7236;.5542,-.0628,2.2714; -533.96593267 393.29261679 -927.25854945 -1519.77682647 592.51827702 -1064.73843198 530.77249931 2.00601658 35.000060173333 35.000060173333 70.000120346666 -35.078729667906 -3.124782402560 -38.203512070467 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 -530.7257 -530.5819 -530.1727 -529.8702 -529.8086 -529.7441 -529.6005 -30.8754 -30.4681 -30.1978 -30.0603 -29.7833 -29.5533 -29.3276 -16.9882 -16.5326 -16.0425 -15.9591 -15.7000 -15.5690 -15.4164 -13.5136 -12.7337 -12.5550 -12.2031 -11.8633 -11.7630 -11.1437 -10.5771 -10.3550 -10.0701 -9.7705 -9.6795 -9.5837 -9.3315 2.4537 3.7154 3.8466 4.1983 5.0165 5.8854 6.2592 7.3909 8.1204 8.4382 8.8290 9.1312 9.3728 10.2072 21.9120 22.5390 23.1292 23.4442 23.8684 24.0600 24.8053 25.1547 25.3092 25.4792 26.0842 26.5574 26.8279 27.2334 27.2745 27.6828 28.2278 28.7595 29.1770 29.5142 30.0972 30.3894 31.0649 31.5533 31.9555 32.3649 32.8470 33.4812 34.1058 34.4713 35.5290 35.6176 37.2189 37.7113 39.1315 45.8255 47.9158 48.0328 48.1442 48.2324 48.3540 48.4639 48.5307 48.6895 48.7832 48.8582 48.9281 49.0432 49.1720 49.2216 49.3036 49.5493 49.7240 49.8901 50.2053 51.3530 52.2782 52.8144 53.1840 53.4308 54.1861 54.6769 55.3892 66.8514 68.0636 68.5218 69.0840 69.5531 70.0604 70.2077 73.3204 73.6741 74.2883 74.8924 75.0024 75.6010 76.7965 686.1146 690.4967 691.1546 691.8991 694.3771 695.5342 696.3338 -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 -0.872756 0.425750 0.455656 0.436649 -0.887837 0.469005 -0.879858 0.419897 0.430810 0.464918 -0.883845 0.442279 -0.895428 0.457932 0.431050 -0.885542 0.447796 0.420851 -0.861104 0.440006 0.423771 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 8.8728 0.5742 0.5443 0.5634 8.8878 0.5310 8.8799 0.5801 0.5692 0.5351 8.8838 0.5577 8.8954 0.5421 0.5689 8.8855 0.5522 0.5791 8.8611 0.5600 0.5762 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 -0.8728 0.4258 0.4557 0.4366 -0.8878 0.4690 -0.8799 0.4199 0.4308 0.4649 -0.8838 0.4423 -0.8954 0.4579 0.4311 -0.8855 0.4478 0.4209 -0.8611 0.4400 0.4238 1.6645 0.8007 0.8126 0.8229 1.6689 0.8048 1.6535 0.8046 0.7968 0.8099 1.6662 0.8233 1.6536 0.8153 0.8225 1.6395 0.8278 0.8045 1.6620 0.8227 0.8090 1.6645 0.8007 0.8126 0.8229 1.6689 0.8048 1.6535 0.8046 0.7968 0.8099 1.6662 0.8233 1.6536 0.8153 0.8225 1.6395 0.8278 0.8045 1.6620 0.8227 0.8090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7986 0.6732 0.1328 0.7312 0.6022 0.7931 0.1040 0.1983 0.8033 0.6182 0.1925 0.7043 0.1859 0.1214 0.6663 0.7488 0.1501 0.6382 0.8030 0.7178 0.7923 0 1 0 2 2 4 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 12 10 11 10 16 11 18 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.007416813 -533.915444306816 -1.44340 0.05251 -1.39089 0.59090 -0.02159 0.56931 -1.01325 0.11273 -0.90052 1.75204 4.45333