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:-.8525,.8947,-1.7164;-1.6279,.4326,-1.3217;-.5631,1.5139,-1.0299;2.2436,.1232,-.533;-1.166,-.2093,1.8322;-.4873,-.8766,1.6242;-2.7324,-.4409,-.3235;-2.2442,-.407,.5348;-.7366,.6391,1.6484;-3.5838,-.0317,-.1614;2.5495,.5694,.2785;2.5457,-.1295,.9399;1.0708,-.8156,-1.6222;1.2868,-1.1628,-2.4888;.3074,-.168,-1.74;.7512,-2.0104,.8259;.791,-1.7422,-.1131;.4357,-2.9155,.831;.3197,2.0195,.6955;1.1917,1.5726,.5915;.5022,2.9112,.9951; 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 397.8804775780 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 2.953e-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 0.010 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.8525,.8947,-1.7164;-1.6279,.4326,-1.3217;-.5631,1.5139,-1.0299;2.2436,.1232,-.533;-1.166,-.2093,1.8322;-.4873,-.8766,1.6242;-2.7324,-.4409,-.3235;-2.2442,-.407,.5348;-.7366,.6391,1.6484;-3.5838,-.0317,-.1614;2.5495,.5694,.2785;2.5457,-.1295,.9399;1.0708,-.8156,-1.6222;1.2868,-1.1628,-2.4888;.3074,-.168,-1.74;.7512,-2.0104,.8259;.791,-1.7422,-.1131;.4357,-2.9155,.831;.3197,2.0195,.6955;1.1917,1.5726,.5915;.5022,2.9112,.9951; -533.97077671 397.88047758 -931.85125429 -1528.96139297 597.11013868 -1064.73393195 530.76315524 2.00604341 34.999941357079 34.999941357079 69.999882714159 -35.078378079271 -3.125902756814 -38.204280836085 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 -530.4339 -530.3703 -530.3163 -530.2956 -529.7409 -529.7384 -529.6061 -30.7024 -30.4076 -30.2049 -30.1350 -29.9165 -29.5477 -29.3117 -16.6282 -16.4101 -16.2131 -16.0148 -15.8351 -15.5378 -15.5253 -13.3492 -13.0292 -12.4592 -12.2575 -11.8504 -11.7204 -11.1214 -10.3543 -10.2216 -10.1160 -10.0915 -9.6714 -9.5963 -9.3972 2.5240 3.7325 4.1112 4.1796 4.9258 6.0763 6.3803 7.4865 7.7024 8.6304 8.9502 9.1752 9.5485 10.1951 22.0323 22.7620 23.0434 23.2915 23.8371 24.0376 24.7234 24.8401 25.3359 25.5271 25.9791 26.3576 26.8790 27.1483 27.5431 27.7041 28.6209 28.7829 29.4071 29.7170 29.8676 30.8707 31.0245 31.6741 32.2207 32.6870 33.1377 33.6410 34.3296 34.6673 35.1774 35.9750 36.8971 38.0944 38.9027 46.2221 47.4540 48.1256 48.2249 48.3290 48.4603 48.5171 48.5486 48.6028 48.7470 48.8043 48.8535 48.9023 49.0692 49.1618 49.2961 49.4222 49.5279 49.7066 50.3765 52.1191 52.2959 53.0575 53.5213 53.6359 54.2304 54.8118 55.2094 66.5671 67.9153 68.8586 69.0156 69.6976 69.9308 70.5343 73.2205 73.6608 74.5245 74.6143 75.0174 75.7247 76.9241 686.8863 688.9294 690.8371 693.5785 694.3825 695.3493 696.5957 -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 -0.899222 0.455725 0.438235 0.452754 -0.892363 0.442469 -0.876627 0.449932 0.436315 0.415524 -0.860739 0.433392 -0.897422 0.430819 0.469807 -0.874806 0.451738 0.424281 -0.881568 0.454539 0.427216 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 8.8992 0.5443 0.5618 0.5472 8.8924 0.5575 8.8766 0.5501 0.5637 0.5845 8.8607 0.5666 8.8974 0.5692 0.5302 8.8748 0.5483 0.5757 8.8816 0.5455 0.5728 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 -0.8992 0.4557 0.4382 0.4528 -0.8924 0.4425 -0.8766 0.4499 0.4363 0.4155 -0.8607 0.4334 -0.8974 0.4308 0.4698 -0.8748 0.4517 0.4243 -0.8816 0.4545 0.4272 1.6571 0.8194 0.8215 0.8133 1.6521 0.8238 1.6474 0.8249 0.8246 0.8079 1.6843 0.8009 1.6615 0.7973 0.8059 1.6494 0.8157 0.8016 1.6627 0.8188 0.7996 1.6571 0.8194 0.8215 0.8133 1.6521 0.8238 1.6474 0.8249 0.8246 0.8079 1.6843 0.8009 1.6615 0.7973 0.8059 1.6494 0.8157 0.8016 1.6627 0.8188 0.7996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6588 0.7283 0.2208 0.1604 0.6955 0.1176 0.7029 0.1755 0.7292 0.1221 0.6474 0.8074 0.7845 0.1687 0.7930 0.5834 0.1281 0.6814 0.8008 0.6475 0.7971 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007641398 -533.918773857374 0.15024 0.13937 0.28961 -0.21268 0.03413 -0.17856 -0.13567 -0.02789 -0.16357 0.37751 0.95954 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:-.8513,.8943,-1.7149;-1.6283,.434,-1.3214;-.5628,1.5143,-1.0282;2.2449,.1214,-.5321;-1.1663,-.2094,1.8294;-.4881,-.8771,1.6221;-2.7342,-.4403,-.3237;-2.2451,-.4052,.534;-.7358,.6385,1.6455;-3.5828,-.0263,-.1619;2.5462,.5714,.2787;2.5498,-.1274,.9393;1.0705,-.817,-1.6228;1.2859,-1.1637,-2.4898;.3059,-.1699,-1.7392;.7522,-2.0092,.8258;.7888,-1.7435,-.1135;.443,-2.9161,.8352;.318,2.0171,.698;1.1907,1.5718,.5897;.5002,2.909,.9971; 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 398.0032737791 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 2.953e-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:-.8513,.8943,-1.7149;-1.6283,.434,-1.3214;-.5628,1.5143,-1.0282;2.2449,.1214,-.5321;-1.1663,-.2094,1.8294;-.4881,-.8771,1.6221;-2.7342,-.4403,-.3237;-2.2451,-.4052,.534;-.7358,.6385,1.6455;-3.5828,-.0263,-.1619;2.5462,.5714,.2787;2.5498,-.1274,.9393;1.0705,-.817,-1.6228;1.2859,-1.1637,-2.4898;.3059,-.1699,-1.7392;.7522,-2.0092,.8258;.7888,-1.7435,-.1135;.443,-2.9161,.8352;.318,2.0171,.698;1.1907,1.5718,.5897;.5002,2.909,.9971; -533.97084128 398.00327378 -931.97411506 -1529.21292625 597.23881120 -1064.73703437 530.76619309 2.00603778 34.999942863898 34.999942863898 69.999885727797 -35.078828214703 -3.126018174989 -38.204846389692 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 -530.4278 -530.3671 -530.3213 -530.2885 -529.7421 -529.7316 -529.5957 -30.7026 -30.4068 -30.2018 -30.1384 -29.9141 -29.5427 -29.3067 -16.6271 -16.4113 -16.2118 -16.0184 -15.8288 -15.5324 -15.5206 -13.3512 -13.0271 -12.4604 -12.2532 -11.8505 -11.7164 -11.1173 -10.3492 -10.2182 -10.1207 -10.0882 -9.6704 -9.5907 -9.3899 2.5310 3.7370 4.1169 4.1866 4.9238 6.0843 6.3883 7.4838 7.7086 8.6385 8.9640 9.1888 9.5603 10.1970 22.0239 22.7605 23.0396 23.2902 23.8466 24.0381 24.7158 24.8374 25.3407 25.5309 25.9801 26.3587 26.8794 27.1487 27.5408 27.7152 28.6313 28.7948 29.4241 29.7299 29.8714 30.8875 31.0484 31.6787 32.2242 32.6836 33.1398 33.6446 34.3237 34.6706 35.1856 35.9729 36.8984 38.0920 38.8976 46.2250 47.4606 48.1229 48.2285 48.3295 48.4627 48.5196 48.5539 48.5998 48.7488 48.8052 48.8535 48.9043 49.0690 49.1645 49.3007 49.4296 49.5318 49.7142 50.3837 52.1124 52.3012 53.0612 53.5230 53.6482 54.2356 54.8147 55.2031 66.5734 67.9379 68.8554 69.0322 69.7181 69.9514 70.5492 73.2131 73.6740 74.5693 74.6377 75.0261 75.7331 76.9332 686.8888 688.9362 690.8456 693.5929 694.3914 695.3723 696.6026 -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 -0.899196 0.455573 0.438197 0.452842 -0.892740 0.442536 -0.876539 0.449927 0.436547 0.415344 -0.860685 0.433562 -0.897570 0.430674 0.469879 -0.874811 0.451801 0.424239 -0.881765 0.455025 0.427160 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 8.8992 0.5444 0.5618 0.5472 8.8927 0.5575 8.8765 0.5501 0.5635 0.5847 8.8607 0.5664 8.8976 0.5693 0.5301 8.8748 0.5482 0.5758 8.8818 0.5450 0.5728 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 -0.8992 0.4556 0.4382 0.4528 -0.8927 0.4425 -0.8765 0.4499 0.4365 0.4153 -0.8607 0.4336 -0.8976 0.4307 0.4699 -0.8748 0.4518 0.4242 -0.8818 0.4550 0.4272 1.6571 0.8196 0.8216 0.8132 1.6519 0.8238 1.6475 0.8249 0.8246 0.8080 1.6845 0.8007 1.6612 0.7975 0.8057 1.6494 0.8156 0.8016 1.6629 0.8182 0.7996 1.6571 0.8196 0.8216 0.8132 1.6519 0.8238 1.6475 0.8249 0.8246 0.8080 1.6845 0.8007 1.6612 0.7975 0.8057 1.6494 0.8156 0.8016 1.6629 0.8182 0.7996 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6588 0.7282 0.2208 0.1606 0.6956 0.1174 0.7029 0.1758 0.7285 0.1221 0.6471 0.8075 0.7845 0.1688 0.7931 0.5833 0.1280 0.6814 0.8008 0.6468 0.7971 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007644476 -533.918795683745 0.16312 0.14149 0.30461 -0.21148 0.03462 -0.17686 -0.13648 -0.02640 -0.16288 0.38807 0.98640 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:-.8482,.8933,-1.7122;-1.6271,.4333,-1.3219;-.5617,1.5121,-1.0226;2.2412,.123,-.5315;-1.1677,-.2081,1.8197;-.4911,-.8781,1.6154;-2.7409,-.4349,-.3256;-2.2472,-.4046,.5301;-.7331,.6381,1.6351;-3.5812,-.0069,-.1593;2.5408,.5781,.2764;2.5564,-.1203,.9361;1.0669,-.8235,-1.625;1.2811,-1.1686,-2.4933;.3074,-.1687,-1.7396;.7563,-2.0063,.828;.7881,-1.7475,-.1125;.4643,-2.9184,.8482;.3141,2.0115,.699;1.1869,1.5621,.5977;.4965,2.9009,1.005; 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 398.2729093755 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 2.948e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 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:-.8482,.8933,-1.7122;-1.6271,.4333,-1.3219;-.5617,1.5121,-1.0226;2.2412,.123,-.5315;-1.1677,-.2081,1.8197;-.4911,-.8781,1.6154;-2.7409,-.4349,-.3256;-2.2472,-.4046,.5301;-.7331,.6381,1.6351;-3.5812,-.0069,-.1593;2.5408,.5781,.2764;2.5564,-.1203,.9361;1.0669,-.8235,-1.625;1.2811,-1.1686,-2.4933;.3074,-.1687,-1.7396;.7563,-2.0063,.828;.7881,-1.7475,-.1125;.4643,-2.9184,.8482;.3141,2.0115,.699;1.1869,1.5621,.5977;.4965,2.9009,1.005; -533.97099378 398.27290938 -932.24390315 -1529.75471393 597.51081077 -1064.74056459 530.76957081 2.00603166 34.999949827818 34.999949827818 69.999899655636 -35.079379631162 -3.126275383131 -38.205655014293 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 -530.4167 -530.3707 -530.3448 -530.2862 -529.7386 -529.7137 -529.5840 -30.7107 -30.4116 -30.1993 -30.1507 -29.9072 -29.5335 -29.2944 -16.6298 -16.4228 -16.2202 -16.0302 -15.8126 -15.5212 -15.5119 -13.3598 -13.0297 -12.4680 -12.2503 -11.8541 -11.7108 -11.1121 -10.3394 -10.2180 -10.1431 -10.0891 -9.6633 -9.5793 -9.3755 2.5360 3.7412 4.1234 4.2009 4.9110 6.1018 6.4106 7.4745 7.7163 8.6547 8.9900 9.2125 9.5861 10.2090 22.0259 22.7456 23.0185 23.2827 23.8637 24.0364 24.6998 24.8260 25.3419 25.5314 25.9699 26.3480 26.8800 27.1478 27.5356 27.7192 28.6565 28.8166 29.4441 29.7557 29.8813 30.9171 31.1020 31.6859 32.2262 32.6783 33.1303 33.6590 34.3141 34.6983 35.2035 35.9809 36.9281 38.0958 38.9000 46.2230 47.4625 48.1073 48.2330 48.3375 48.4558 48.5102 48.5570 48.5940 48.7501 48.8084 48.8520 48.9145 49.0688 49.1695 49.3023 49.4488 49.5374 49.7276 50.3927 52.1112 52.3177 53.0731 53.5173 53.6619 54.2454 54.8179 55.2097 66.5759 67.9810 68.8686 69.0550 69.7462 69.9772 70.5703 73.1757 73.6834 74.6382 74.7188 75.0723 75.7653 76.9746 686.8893 688.9466 690.8807 693.6288 694.4244 695.4131 696.6359 -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 -0.899506 0.455460 0.438559 0.452886 -0.893591 0.442559 -0.876432 0.450038 0.436730 0.415017 -0.860083 0.433842 -0.898109 0.430498 0.469927 -0.875076 0.452110 0.424348 -0.882096 0.455537 0.427381 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 8.8995 0.5445 0.5614 0.5471 8.8936 0.5574 8.8764 0.5500 0.5633 0.5850 8.8601 0.5662 8.8981 0.5695 0.5301 8.8751 0.5479 0.5757 8.8821 0.5445 0.5726 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 -0.8995 0.4555 0.4386 0.4529 -0.8936 0.4426 -0.8764 0.4500 0.4367 0.4150 -0.8601 0.4338 -0.8981 0.4305 0.4699 -0.8751 0.4521 0.4243 -0.8821 0.4555 0.4274 1.6569 0.8198 0.8214 0.8132 1.6511 0.8237 1.6477 0.8248 0.8248 0.8082 1.6857 0.8005 1.6602 0.7976 0.8054 1.6491 0.8154 0.8016 1.6636 0.8176 0.7995 1.6569 0.8198 0.8214 0.8132 1.6511 0.8237 1.6477 0.8248 0.8248 0.8082 1.6857 0.8005 1.6602 0.7976 0.8054 1.6491 0.8154 0.8016 1.6636 0.8176 0.7995 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6587 0.7273 0.2212 0.1609 0.6958 0.1173 0.7029 0.1761 0.7268 0.1221 0.6467 0.8078 0.7843 0.1702 0.7932 0.5826 0.1278 0.6813 0.8007 0.6447 0.7968 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007654754 -533.918807714154 0.19810 0.14546 0.34356 -0.21964 0.03796 -0.18168 -0.11148 -0.02708 -0.13856 0.41260 1.04874 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:-.8466,.8933,-1.7112;-1.6266,.4342,-1.3223;-.5591,1.5099,-1.0201;2.2391,.1265,-.5323;-1.1687,-.2092,1.8166;-.4915,-.8789,1.613;-2.7439,-.4309,-.327;-2.2486,-.4034,.5281;-.7345,.6373,1.6315;-3.5816,.002,-.159;2.5405,.5795,.2762;2.5549,-.1198,.9352;1.0668,-.8243,-1.6255;1.2788,-1.17,-2.4939;.3034,-.1734,-1.7381;.76,-2.0051,.8298;.7914,-1.7488,-.1116;.4735,-2.9189,.8531;.3131,2.0074,.7032;1.1873,1.5621,.5926;.4939,2.8972,1.009; 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 398.3391385363 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 2.945e-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:-.8466,.8933,-1.7112;-1.6266,.4342,-1.3223;-.5591,1.5099,-1.0201;2.2391,.1265,-.5323;-1.1687,-.2092,1.8166;-.4915,-.8789,1.613;-2.7439,-.4309,-.327;-2.2486,-.4034,.5281;-.7345,.6373,1.6315;-3.5816,.002,-.159;2.5405,.5795,.2762;2.5549,-.1198,.9352;1.0668,-.8243,-1.6255;1.2788,-1.17,-2.4939;.3034,-.1734,-1.7381;.76,-2.0051,.8298;.7914,-1.7488,-.1116;.4735,-2.9189,.8531;.3131,2.0074,.7032;1.1873,1.5621,.5926;.4939,2.8972,1.009; -533.97107611 398.33913854 -932.31021465 -1529.88457709 597.57436243 -1064.73965832 530.76858220 2.00603369 34.999948866976 34.999948866976 69.999897733952 -35.079228101257 -3.126338945361 -38.205567046618 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 -530.4110 -530.3732 -530.3546 -530.2940 -529.7430 -529.7135 -529.5806 -30.7133 -30.4137 -30.2015 -30.1527 -29.9047 -29.5339 -29.2914 -16.6329 -16.4278 -16.2226 -16.0330 -15.8102 -15.5199 -15.5129 -13.3634 -13.0330 -12.4702 -12.2509 -11.8550 -11.7129 -11.1116 -10.3380 -10.2199 -10.1465 -10.0927 -9.6657 -9.5795 -9.3719 2.5348 3.7399 4.1219 4.2002 4.9111 6.1044 6.4172 7.4730 7.7114 8.6540 8.9969 9.2181 9.5897 10.2104 22.0235 22.7470 23.0091 23.2785 23.8675 24.0314 24.6860 24.8273 25.3405 25.5310 25.9662 26.3427 26.8748 27.1437 27.5326 27.7144 28.6636 28.8250 29.4530 29.7541 29.8857 30.9182 31.1136 31.6855 32.2202 32.6781 33.1381 33.6560 34.3210 34.7050 35.1998 35.9932 36.9367 38.1002 38.9113 46.2185 47.4662 48.1052 48.2328 48.3306 48.4565 48.5052 48.5561 48.5953 48.7462 48.8050 48.8500 48.9116 49.0691 49.1661 49.3047 49.4540 49.5390 49.7309 50.3927 52.1104 52.3255 53.0760 53.5139 53.6738 54.2482 54.8155 55.2013 66.5577 67.9855 68.8687 69.0537 69.7522 69.9734 70.5758 73.1853 73.6658 74.6686 74.7186 75.0777 75.7728 76.9751 686.8872 688.9450 690.8950 693.6282 694.4338 695.4299 696.6417 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 -0.899479 0.455442 0.438402 0.452963 -0.893980 0.442523 -0.876436 0.450047 0.437078 0.414956 -0.860231 0.434139 -0.898058 0.430463 0.469781 -0.875077 0.452043 0.424445 -0.882254 0.455747 0.427488 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 8.8995 0.5446 0.5616 0.5470 8.8940 0.5575 8.8764 0.5500 0.5629 0.5850 8.8602 0.5659 8.8981 0.5695 0.5302 8.8751 0.5480 0.5756 8.8823 0.5443 0.5725 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 -0.8995 0.4554 0.4384 0.4530 -0.8940 0.4425 -0.8764 0.4500 0.4371 0.4150 -0.8602 0.4341 -0.8981 0.4305 0.4698 -0.8751 0.4520 0.4244 -0.8823 0.4557 0.4275 1.6569 0.8198 0.8217 0.8132 1.6509 0.8238 1.6478 0.8248 0.8247 0.8083 1.6859 0.8004 1.6602 0.7977 0.8055 1.6491 0.8154 0.8015 1.6638 0.8174 0.7994 1.6569 0.8198 0.8217 0.8132 1.6509 0.8238 1.6478 0.8248 0.8247 0.8083 1.6859 0.8004 1.6602 0.7977 0.8055 1.6491 0.8154 0.8015 1.6638 0.8174 0.7994 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6586 0.7272 0.2214 0.1612 0.6957 0.1173 0.7030 0.1764 0.7261 0.1220 0.6464 0.8079 0.7839 0.1707 0.7933 0.5825 0.1279 0.6813 0.8006 0.6439 0.7967 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007658747 -533.918820423434 0.19800 0.14774 0.34573 -0.22110 0.03869 -0.18241 -0.11557 -0.02543 -0.14100 0.41555 1.05625 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:-.8466,.8924,-1.7106;-1.6292,.4373,-1.3218;-.5574,1.5087,-1.0207;2.241,.1264,-.5378;-1.1701,-.2122,1.8149;-.4914,-.8812,1.613;-2.7473,-.4262,-.3286;-2.2521,-.3982,.5267;-.7367,.635,1.6306;-3.5837,.0108,-.162;2.5398,.5784,.2729;2.5513,-.1212,.9332;1.066,-.8248,-1.6239;1.2781,-1.171,-2.4919;.3017,-.1758,-1.7377;.7669,-2.0034,.8328;.7969,-1.7496,-.1101;.4846,-2.9186,.8579;.3121,2.0041,.7042;1.1877,1.5623,.5927;.4897,2.8935,1.0135; 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 398.3816630931 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 2.944e-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:-.8466,.8924,-1.7106;-1.6292,.4373,-1.3218;-.5574,1.5087,-1.0207;2.241,.1264,-.5378;-1.1701,-.2122,1.8149;-.4914,-.8812,1.613;-2.7473,-.4262,-.3286;-2.2521,-.3982,.5267;-.7367,.635,1.6306;-3.5837,.0108,-.162;2.5398,.5784,.2729;2.5513,-.1212,.9332;1.066,-.8248,-1.6239;1.2781,-1.171,-2.4919;.3017,-.1758,-1.7377;.7669,-2.0034,.8328;.7969,-1.7496,-.1101;.4846,-2.9186,.8579;.3121,2.0041,.7042;1.1877,1.5623,.5927;.4897,2.8935,1.0135; -533.97115481 398.38166309 -932.35281790 -1529.97708968 597.62427178 -1064.73576134 530.76460653 2.00604138 34.999945396416 34.999945396416 69.999890792831 -35.078734990124 -3.126361125975 -38.205096116099 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 -530.4093 -530.3723 -530.3463 -530.2938 -529.7389 -529.7126 -529.5781 -30.7078 -30.4094 -30.1996 -30.1434 -29.9001 -29.5316 -29.2873 -16.6273 -16.4234 -16.2201 -16.0272 -15.8060 -15.5168 -15.5130 -13.3597 -13.0336 -12.4632 -12.2491 -11.8524 -11.7087 -11.1071 -10.3386 -10.2186 -10.1358 -10.0903 -9.6643 -9.5748 -9.3712 2.5389 3.7398 4.1224 4.1984 4.9161 6.1059 6.4195 7.4743 7.7078 8.6505 8.9959 9.2218 9.5910 10.2188 22.0024 22.7521 23.0099 23.2786 23.8672 24.0299 24.6917 24.8257 25.3394 25.5314 25.9648 26.3441 26.8697 27.1423 27.5275 27.7180 28.6663 28.8297 29.4610 29.7590 29.8894 30.9209 31.1208 31.6922 32.2253 32.6657 33.1378 33.6524 34.3199 34.7114 35.2052 35.9937 36.9445 38.1107 38.9035 46.2217 47.4753 48.1161 48.2325 48.3350 48.4596 48.5085 48.5611 48.5956 48.7496 48.8128 48.8557 48.9144 49.0730 49.1698 49.3107 49.4577 49.5440 49.7324 50.3987 52.1044 52.3270 53.0707 53.5120 53.6661 54.2495 54.8130 55.1855 66.5180 67.9784 68.8862 69.0457 69.7530 69.9711 70.5751 73.1596 73.6441 74.6759 74.6910 75.0827 75.7786 76.9978 686.8869 688.9429 690.8950 693.6130 694.4288 695.4292 696.6480 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 -0.899758 0.455391 0.438423 0.452968 -0.894034 0.442537 -0.876074 0.450131 0.437078 0.414758 -0.860484 0.434140 -0.897891 0.430345 0.469968 -0.874959 0.452064 0.424341 -0.882183 0.455869 0.427367 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 8.8998 0.5446 0.5616 0.5470 8.8940 0.5575 8.8761 0.5499 0.5629 0.5852 8.8605 0.5659 8.8979 0.5697 0.5300 8.8750 0.5479 0.5757 8.8822 0.5441 0.5726 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 -0.8998 0.4554 0.4384 0.4530 -0.8940 0.4425 -0.8761 0.4501 0.4371 0.4148 -0.8605 0.4341 -0.8979 0.4303 0.4700 -0.8750 0.4521 0.4243 -0.8822 0.4559 0.4274 1.6564 0.8200 0.8216 0.8132 1.6509 0.8238 1.6483 0.8247 0.8247 0.8084 1.6856 0.8006 1.6605 0.7977 0.8054 1.6494 0.8153 0.8016 1.6639 0.8173 0.7995 1.6564 0.8200 0.8216 0.8132 1.6509 0.8238 1.6483 0.8247 0.8247 0.8084 1.6856 0.8006 1.6605 0.7977 0.8054 1.6494 0.8153 0.8016 1.6639 0.8173 0.7995 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6583 0.7272 0.2213 0.1616 0.6956 0.1174 0.7031 0.1764 0.7259 0.1219 0.6463 0.8080 0.7835 0.1707 0.7934 0.5825 0.1279 0.6812 0.8006 0.6438 0.7968 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007658847 -533.918829545344 0.19877 0.14667 0.34544 -0.21477 0.03645 -0.17832 -0.11470 -0.02582 -0.14052 0.41336 1.05069 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:-.8459,.8917,-1.7106;-1.6307,.4385,-1.3235;-.5561,1.5069,-1.0202;2.2401,.127,-.5423;-1.1734,-.2155,1.8106;-.4952,-.8857,1.611;-2.7542,-.4155,-.3318;-2.2566,-.399,.5228;-.7375,.6309,1.6277;-3.5859,.0292,-.161;2.5393,.5779,.269;2.5481,-.1218,.9296;1.065,-.8277,-1.6229;1.2758,-1.1744,-2.491;.3014,-.1779,-1.7366;.7774,-1.9997,.8375;.8009,-1.7486,-.1066;.5066,-2.9185,.8663;.3102,1.9999,.7069;1.1867,1.5609,.5915;.4855,2.8882,1.0208; 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 398.4060371478 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 2.943e-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:-.8459,.8917,-1.7106;-1.6307,.4385,-1.3235;-.5561,1.5069,-1.0202;2.2401,.127,-.5423;-1.1734,-.2155,1.8106;-.4952,-.8857,1.611;-2.7542,-.4155,-.3318;-2.2566,-.399,.5228;-.7375,.6309,1.6277;-3.5859,.0292,-.161;2.5393,.5779,.269;2.5481,-.1218,.9296;1.065,-.8277,-1.6229;1.2758,-1.1744,-2.491;.3014,-.1779,-1.7366;.7774,-1.9997,.8375;.8009,-1.7486,-.1066;.5066,-2.9185,.8663;.3102,1.9999,.7069;1.1867,1.5609,.5915;.4855,2.8882,1.0208; -533.97125439 398.40603715 -932.37729154 -1530.02690289 597.64961136 -1064.73394098 530.76268659 2.00604520 34.999944052928 34.999944052928 69.999888105856 -35.078463763146 -3.126404202341 -38.204867965487 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 -530.4134 -530.3750 -530.3410 -530.3014 -529.7335 -529.7178 -529.5788 -30.7080 -30.4100 -30.2022 -30.1400 -29.8984 -29.5307 -29.2853 -16.6294 -16.4256 -16.2230 -16.0226 -15.8068 -15.5162 -15.5120 -13.3585 -13.0392 -12.4629 -12.2513 -11.8517 -11.7099 -11.1049 -10.3419 -10.2204 -10.1307 -10.0944 -9.6630 -9.5760 -9.3691 2.5396 3.7375 4.1180 4.1991 4.9254 6.1077 6.4197 7.4786 7.7028 8.6475 8.9926 9.2235 9.5858 10.2230 21.9956 22.7570 23.0008 23.2746 23.8672 24.0302 24.6963 24.8254 25.3345 25.5270 25.9583 26.3378 26.8714 27.1475 27.5182 27.6962 28.6755 28.8358 29.4753 29.7626 29.8917 30.9221 31.1306 31.6930 32.2220 32.6588 33.1435 33.6545 34.3158 34.7284 35.2062 36.0048 36.9541 38.1137 38.9149 46.2157 47.4786 48.1191 48.2264 48.3354 48.4595 48.5082 48.5614 48.5924 48.7483 48.8156 48.8602 48.9153 49.0734 49.1705 49.3126 49.4587 49.5490 49.7319 50.4041 52.1077 52.3377 53.0582 53.5098 53.6633 54.2518 54.7989 55.1824 66.5057 67.9728 68.8955 69.0242 69.7454 69.9475 70.5621 73.1675 73.6231 74.6682 74.6962 75.0843 75.7878 76.9922 686.8849 688.9383 690.8981 693.5983 694.4371 695.4167 696.6484 -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 -0.899919 0.455613 0.438349 0.452883 -0.894243 0.442325 -0.876167 0.450379 0.437265 0.414916 -0.860715 0.434236 -0.897919 0.430419 0.469923 -0.874813 0.452072 0.424253 -0.882166 0.455867 0.427444 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 8.8999 0.5444 0.5617 0.5471 8.8942 0.5577 8.8762 0.5496 0.5627 0.5851 8.8607 0.5658 8.8979 0.5696 0.5301 8.8748 0.5479 0.5757 8.8822 0.5441 0.5726 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 -0.8999 0.4556 0.4383 0.4529 -0.8942 0.4423 -0.8762 0.4504 0.4373 0.4149 -0.8607 0.4342 -0.8979 0.4304 0.4699 -0.8748 0.4521 0.4243 -0.8822 0.4559 0.4274 1.6563 0.8198 0.8217 0.8132 1.6507 0.8240 1.6484 0.8244 0.8246 0.8083 1.6855 0.8008 1.6605 0.7977 0.8055 1.6498 0.8152 0.8017 1.6641 0.8173 0.7995 1.6563 0.8198 0.8217 0.8132 1.6507 0.8240 1.6484 0.8244 0.8246 0.8083 1.6855 0.8008 1.6605 0.7977 0.8055 1.6498 0.8152 0.8017 1.6641 0.8173 0.7995 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6579 0.7273 0.2214 0.1618 0.6955 0.1175 0.7036 0.1762 0.7253 0.1216 0.6463 0.8078 0.7830 0.1710 0.7933 0.5824 0.1279 0.6810 0.8006 0.6436 0.7967 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007660459 -533.918840405776 0.20484 0.14429 0.34914 -0.22188 0.03739 -0.18449 -0.10748 -0.02629 -0.13377 0.41692 1.05974 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:-.8454,.8901,-1.7115;-1.6334,.4405,-1.3262;-.5556,1.5049,-1.0206;2.236,.1291,-.5472;-1.1791,-.2226,1.803;-.5002,-.893,1.6082;-2.7669,-.3981,-.3362;-2.2666,-.3904,.5169;-.7405,.6228,1.6218;-3.5902,.061,-.1628;2.5397,.5784,.2632;2.5448,-.1218,.9226;1.063,-.8334,-1.6225;1.2702,-1.1814,-2.4911;.2987,-.1837,-1.7341;.793,-1.993,.8457;.8136,-1.7485,-.1001;.55,-2.9204,.88;.3066,1.9931,.7105;1.1835,1.5547,.5942;.4802,2.8784,1.0333; 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 398.3777808445 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 2.943e-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:-.8454,.8901,-1.7115;-1.6334,.4405,-1.3262;-.5556,1.5049,-1.0206;2.236,.1291,-.5472;-1.1791,-.2226,1.803;-.5002,-.893,1.6082;-2.7669,-.3981,-.3362;-2.2666,-.3904,.5169;-.7405,.6228,1.6218;-3.5902,.061,-.1628;2.5397,.5784,.2632;2.5448,-.1218,.9226;1.063,-.8334,-1.6225;1.2702,-1.1814,-2.4911;.2987,-.1837,-1.7341;.793,-1.993,.8457;.8136,-1.7485,-.1001;.55,-2.9204,.88;.3066,1.9931,.7105;1.1835,1.5547,.5942;.4802,2.8784,1.0333; -533.97136999 398.37778084 -932.34915083 -1529.96605046 597.61689963 -1064.73302641 530.76165643 2.00604737 34.999940397188 34.999940397188 69.999880794376 -35.078301886628 -3.126448428769 -38.204750315397 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 -530.4142 -530.3803 -530.3380 -530.3168 -529.7315 -529.7151 -529.5785 -30.7114 -30.4127 -30.2058 -30.1428 -29.8991 -29.5301 -29.2845 -16.6320 -16.4313 -16.2282 -16.0175 -15.8044 -15.5194 -15.5039 -13.3586 -13.0500 -12.4664 -12.2563 -11.8543 -11.7108 -11.1044 -10.3425 -10.2241 -10.1316 -10.1045 -9.6611 -9.5733 -9.3694 2.5381 3.7313 4.1103 4.2042 4.9398 6.1086 6.4184 7.4839 7.6981 8.6460 8.9919 9.2204 9.5913 10.2285 21.9939 22.7596 22.9849 23.2630 23.8785 24.0359 24.6984 24.8292 25.3333 25.5247 25.9467 26.3359 26.8790 27.1510 27.5076 27.6741 28.6924 28.8357 29.4848 29.7772 29.8955 30.9211 31.1398 31.6953 32.2136 32.6559 33.1518 33.6673 34.3105 34.7436 35.2130 36.0185 36.9684 38.1117 38.9345 46.1999 47.4847 48.1152 48.2233 48.3370 48.4540 48.5008 48.5523 48.5900 48.7446 48.8187 48.8662 48.9138 49.0722 49.1693 49.3145 49.4627 49.5581 49.7281 50.4085 52.1129 52.3734 53.0626 53.5080 53.6599 54.2525 54.7895 55.1722 66.5161 67.9686 68.8949 69.0108 69.7354 69.9435 70.5440 73.1935 73.5989 74.6709 74.7035 75.1019 75.8104 76.9783 686.8871 688.9318 690.9172 693.5791 694.4550 695.4192 696.6543 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 -0.900002 0.455711 0.438250 0.452640 -0.894433 0.442500 -0.875888 0.450733 0.437160 0.414852 -0.860720 0.434163 -0.898005 0.430511 0.469900 -0.874891 0.452151 0.424261 -0.882174 0.455655 0.427627 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 8.9000 0.5443 0.5617 0.5474 8.8944 0.5575 8.8759 0.5493 0.5628 0.5851 8.8607 0.5658 8.8980 0.5695 0.5301 8.8749 0.5478 0.5757 8.8822 0.5443 0.5724 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 -0.9000 0.4557 0.4383 0.4526 -0.8944 0.4425 -0.8759 0.4507 0.4372 0.4149 -0.8607 0.4342 -0.8980 0.4305 0.4699 -0.8749 0.4522 0.4243 -0.8822 0.4557 0.4276 1.6563 0.8197 0.8217 0.8135 1.6504 0.8238 1.6490 0.8240 0.8248 0.8083 1.6858 0.8013 1.6605 0.7976 0.8055 1.6500 0.8151 0.8017 1.6642 0.8177 0.7993 1.6563 0.8197 0.8217 0.8135 1.6504 0.8238 1.6490 0.8240 0.8248 0.8083 1.6858 0.8013 1.6605 0.7976 0.8055 1.6500 0.8151 0.8017 1.6642 0.8177 0.7993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6573 0.7275 0.2215 0.1623 0.6958 0.1176 0.7042 0.1759 0.7248 0.1209 0.6462 0.8079 0.7823 0.1715 0.7932 0.5824 0.1280 0.6808 0.8006 0.6434 0.7965 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007660293 -533.918853289867 0.22368 0.13947 0.36315 -0.23031 0.03688 -0.19342 -0.09120 -0.02778 -0.11898 0.42830 1.08866 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:-.8462,.8898,-1.7127;-1.6343,.4413,-1.3265;-.5568,1.5062,-1.0229;2.2372,.1286,-.5467;-1.1802,-.2241,1.8033;-.5012,-.8941,1.6083;-2.7682,-.3964,-.3363;-2.268,-.3907,.5166;-.7416,.6214,1.623;-3.5907,.0629,-.1624;2.5401,.578,.2638;2.546,-.1231,.922;1.0621,-.8341,-1.6224;1.27,-1.1822,-2.4908;.2999,-.1823,-1.735;.7951,-1.9933,.8464;.8141,-1.7479,-.0989;.5536,-2.9201,.8803;.3066,1.9935,.7105;1.1831,1.555,.594;.4808,2.8786,1.0332; 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 398.2929174659 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 2.943e-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 0.010 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:-.8462,.8898,-1.7127;-1.6343,.4413,-1.3265;-.5568,1.5062,-1.0229;2.2372,.1286,-.5467;-1.1802,-.2241,1.8033;-.5012,-.8941,1.6083;-2.7682,-.3964,-.3363;-2.268,-.3907,.5166;-.7416,.6214,1.623;-3.5907,.0629,-.1624;2.5401,.578,.2638;2.546,-.1231,.922;1.0621,-.8341,-1.6224;1.27,-1.1822,-2.4908;.2999,-.1823,-1.735;.7951,-1.9933,.8464;.8141,-1.7479,-.0989;.5536,-2.9201,.8803;.3066,1.9935,.7105;1.1831,1.555,.594;.4808,2.8786,1.0332; -533.97131673 398.29291747 -932.26423419 -1529.79468564 597.53045145 -1064.73602139 530.76470466 2.00604149 34.999939679275 34.999939679275 69.999879358549 -35.078721367995 -3.126418078484 -38.205139446479 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 -530.4135 -530.3764 -530.3368 -530.3133 -529.7331 -529.7130 -529.5792 -30.7108 -30.4135 -30.2087 -30.1434 -29.9016 -29.5314 -29.2874 -16.6318 -16.4297 -16.2313 -16.0142 -15.8067 -15.5194 -15.5037 -13.3576 -13.0492 -12.4679 -12.2559 -11.8553 -11.7117 -11.1053 -10.3417 -10.2222 -10.1312 -10.1053 -9.6618 -9.5745 -9.3705 2.5402 3.7338 4.1135 4.2065 4.9436 6.1071 6.4121 7.4796 7.7006 8.6462 8.9849 9.2174 9.5906 10.2297 21.9968 22.7615 22.9856 23.2629 23.8825 24.0398 24.7048 24.8266 25.3370 25.5291 25.9548 26.3423 26.8856 27.1551 27.5062 27.6722 28.6933 28.8290 29.4858 29.7796 29.8886 30.9200 31.1338 31.6969 32.2103 32.6567 33.1562 33.6707 34.3083 34.7453 35.2114 36.0091 36.9579 38.1064 38.9274 46.1986 47.4855 48.1152 48.2221 48.3381 48.4556 48.5036 48.5497 48.5880 48.7454 48.8176 48.8669 48.9131 49.0704 49.1695 49.3129 49.4601 49.5571 49.7258 50.4076 52.1132 52.3707 53.0617 53.5109 53.6610 54.2551 54.7856 55.1740 66.5120 67.9681 68.8914 69.0221 69.7375 69.9467 70.5458 73.1894 73.6244 74.6660 74.6945 75.0981 75.8103 76.9848 686.8884 688.9346 690.9043 693.5776 694.4513 695.4089 696.6477 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 -0.899931 0.455781 0.438156 0.452450 -0.894227 0.442448 -0.875821 0.450768 0.437105 0.414889 -0.860652 0.434180 -0.898049 0.430469 0.469953 -0.874986 0.452173 0.424312 -0.882133 0.455594 0.427520 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 8.8999 0.5442 0.5618 0.5475 8.8942 0.5576 8.8758 0.5492 0.5629 0.5851 8.8607 0.5658 8.8980 0.5695 0.5300 8.8750 0.5478 0.5757 8.8821 0.5444 0.5725 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 -0.8999 0.4558 0.4382 0.4525 -0.8942 0.4424 -0.8758 0.4508 0.4371 0.4149 -0.8607 0.4342 -0.8980 0.4305 0.4700 -0.8750 0.4522 0.4243 -0.8821 0.4556 0.4275 1.6563 0.8196 0.8217 0.8136 1.6506 0.8238 1.6491 0.8240 0.8248 0.8083 1.6858 0.8013 1.6604 0.7976 0.8055 1.6500 0.8151 0.8017 1.6640 0.8177 0.7994 1.6563 0.8196 0.8217 0.8136 1.6506 0.8238 1.6491 0.8240 0.8248 0.8083 1.6858 0.8013 1.6604 0.7976 0.8055 1.6500 0.8151 0.8017 1.6640 0.8177 0.7994 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6573 0.7279 0.2213 0.1622 0.6962 0.1173 0.7044 0.1757 0.7251 0.1207 0.6464 0.8078 0.7823 0.1712 0.7933 0.5825 0.1279 0.6809 0.8006 0.6437 0.7967 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007656140 -533.918858198946 0.22786 0.13707 0.36493 -0.22748 0.03577 -0.19172 -0.09234 -0.02725 -0.11958 0.42922 1.09099 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:-.8462,.8898,-1.7127;-1.6343,.4413,-1.3265;-.5568,1.5062,-1.0229;2.2372,.1286,-.5467;-1.1802,-.2241,1.8033;-.5012,-.8941,1.6083;-2.7682,-.3964,-.3363;-2.268,-.3907,.5166;-.7416,.6214,1.623;-3.5907,.0629,-.1624;2.5401,.578,.2638;2.546,-.1231,.922;1.0621,-.8341,-1.6224;1.27,-1.1822,-2.4908;.2999,-.1823,-1.735;.7951,-1.9933,.8464;.8141,-1.7479,-.0989;.5536,-2.9201,.8803;.3066,1.9935,.7105;1.1831,1.555,.594;.4808,2.8786,1.0332; 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 398.2929174659 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 2.943e-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:-.8462,.8898,-1.7127;-1.6343,.4413,-1.3265;-.5568,1.5062,-1.0229;2.2372,.1286,-.5467;-1.1802,-.2241,1.8033;-.5012,-.8941,1.6083;-2.7682,-.3964,-.3363;-2.268,-.3907,.5166;-.7416,.6214,1.623;-3.5907,.0629,-.1624;2.5401,.578,.2638;2.546,-.1231,.922;1.0621,-.8341,-1.6224;1.27,-1.1822,-2.4908;.2999,-.1823,-1.735;.7951,-1.9933,.8464;.8141,-1.7479,-.0989;.5536,-2.9201,.8803;.3066,1.9935,.7105;1.1831,1.555,.594;.4808,2.8786,1.0332; -533.97133120 398.29291747 -932.26424867 -1529.79548484 597.53123617 -1064.73693580 530.76560460 2.00603982 34.999939679603 34.999939679603 69.999879359205 -35.078747631776 -3.126419049815 -38.205166681591 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 -530.4134 -530.3757 -530.3377 -530.3187 -529.7334 -529.7153 -529.5789 -30.7110 -30.4139 -30.2097 -30.1436 -29.9019 -29.5314 -29.2876 -16.6322 -16.4297 -16.2320 -16.0144 -15.8070 -15.5194 -15.5037 -13.3577 -13.0498 -12.4682 -12.2564 -11.8558 -11.7118 -11.1056 -10.3418 -10.2221 -10.1316 -10.1067 -9.6618 -9.5749 -9.3707 2.5400 3.7337 4.1133 4.2063 4.9433 6.1071 6.4121 7.4794 7.7004 8.6460 8.9848 9.2175 9.5905 10.2298 21.9967 22.7614 22.9856 23.2628 23.8823 24.0397 24.7048 24.8265 25.3367 25.5289 25.9542 26.3418 26.8855 27.1551 27.5060 27.6718 28.6932 28.8290 29.4856 29.7791 29.8884 30.9195 31.1339 31.6963 32.2101 32.6565 33.1559 33.6703 34.3080 34.7449 35.2112 36.0089 36.9578 38.1063 38.9274 46.1984 47.4851 48.1150 48.2216 48.3380 48.4557 48.5034 48.5490 48.5876 48.7452 48.8174 48.8662 48.9132 49.0701 49.1695 49.3130 49.4598 49.5569 49.7257 50.4074 52.1129 52.3703 53.0616 53.5107 53.6610 54.2551 54.7854 55.1735 66.5117 67.9678 68.8913 69.0214 69.7376 69.9465 70.5458 73.1892 73.6233 74.6661 74.6946 75.0980 75.8101 76.9850 686.8881 688.9320 690.9035 693.5764 694.4504 695.4087 696.6473 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 -0.899934 0.455787 0.438155 0.452453 -0.894219 0.442452 -0.875852 0.450779 0.437104 0.414903 -0.860663 0.434187 -0.898044 0.430467 0.469955 -0.875058 0.452199 0.424345 -0.882123 0.455593 0.427515 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 8.8999 0.5442 0.5618 0.5475 8.8942 0.5575 8.8759 0.5492 0.5629 0.5851 8.8607 0.5658 8.8980 0.5695 0.5300 8.8751 0.5478 0.5757 8.8821 0.5444 0.5725 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 -0.8999 0.4558 0.4382 0.4525 -0.8942 0.4425 -0.8759 0.4508 0.4371 0.4149 -0.8607 0.4342 -0.8980 0.4305 0.4700 -0.8751 0.4522 0.4243 -0.8821 0.4556 0.4275 1.6563 0.8196 0.8217 0.8136 1.6506 0.8238 1.6491 0.8240 0.8248 0.8083 1.6858 0.8013 1.6604 0.7976 0.8055 1.6499 0.8151 0.8016 1.6640 0.8177 0.7994 1.6563 0.8196 0.8217 0.8136 1.6506 0.8238 1.6491 0.8240 0.8248 0.8083 1.6858 0.8013 1.6604 0.7976 0.8055 1.6499 0.8151 0.8016 1.6640 0.8177 0.7994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6573 0.7279 0.2213 0.1622 0.6962 0.1173 0.7044 0.1757 0.7251 0.1207 0.6464 0.8078 0.7823 0.1712 0.7933 0.5825 0.1280 0.6808 0.8006 0.6438 0.7967 0 1 0 2 0 14 1 6 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007656140 -533.918872676909 0.22786 0.13700 0.36486 -0.22748 0.03574 -0.19175 -0.09234 -0.02725 -0.11959 0.42917 1.09087