Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1363,-.4892,1.7696;1.8145,-1.2465,1.2575;2.3239,.1844,1.1015;-1.9866,.4216,-1.5228;-1.9668,-.6646,.2999;1.5342,.103,-1.6692;1.8868,1.4577,-.4028;2.4238,2.2024,-.6817;-.4337,2.2305,.7529;-.5895,3.1102,1.1019;1.0457,1.8316,-.056;-.3973,1.6094,1.5441;-1.6699,-1.401,.9299;-2.4517,-1.9157,1.1395;-2.3301,.5348,-.603;-1.8401,1.2876,-.2388;1.1851,-.6541,-2.1682;1.0499,-1.3407,-1.4958;-1.1835,.2234,-2.9862;-1.5505,-.3879,-3.625;-.2846,-.119,-2.7556;.6842,-2.3244,.0864;.7344,-3.2809,.1076;-.2216,-2.0765,.3893;-.2672,.4695,2.6397;.6415,.1208,2.4957;-.8488,-.2326,2.3105; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.4001490335 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 2.728e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1363,-.4892,1.7696;1.8145,-1.2465,1.2575;2.3239,.1844,1.1015;-1.9866,.4216,-1.5228;-1.9668,-.6646,.2999;1.5342,.103,-1.6692;1.8868,1.4577,-.4028;2.4238,2.2024,-.6817;-.4337,2.2305,.7529;-.5895,3.1102,1.1019;1.0457,1.8316,-.056;-.3973,1.6094,1.5441;-1.6699,-1.401,.9299;-2.4517,-1.9157,1.1395;-2.3301,.5348,-.603;-1.8401,1.2876,-.2388;1.1851,-.6541,-2.1682;1.0499,-1.3407,-1.4958;-1.1835,.2234,-2.9862;-1.5505,-.3879,-3.625;-.2846,-.119,-2.7556;.6842,-2.3244,.0864;.7344,-3.2809,.1076;-.2216,-2.0765,.3893;-.2672,.4695,2.6397;.6415,.1208,2.4957;-.8488,-.2326,2.3105; -686.54968262 615.40014903 -1301.94983165 -2173.54044936 871.59061771 -1368.94201979 682.39233718 2.00609231 45.000027195866 45.000027195866 90.000054391732 -45.102450932322 -4.024363807935 -49.126814740257 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-12.0763 -11.6002 -11.4955 -10.9078 -10.4698 -10.3884 -10.2720 -10.2247 -9.7606 -9.6988 -9.5536 -9.4144 -9.4026 2.4445 3.3334 3.7801 4.1604 4.2521 5.3300 6.1287 6.2963 6.9258 7.5229 8.5170 8.5657 8.8176 9.0249 9.4405 9.8935 9.9946 10.6464 21.8120 22.5598 22.8787 23.0323 23.4425 23.9057 23.9791 24.4247 24.4719 24.7828 25.2634 25.4674 25.8091 26.2272 26.6013 26.8562 26.9748 27.5595 27.9848 28.0629 28.1764 28.6139 28.8837 29.3340 29.6841 29.9610 30.5094 30.9520 31.5422 31.7817 31.9986 32.2072 32.8532 32.9303 33.6006 33.7626 34.0577 34.3165 35.2082 35.5917 36.9031 37.5443 38.5564 38.8346 39.4606 46.1564 47.2301 48.0630 48.0973 48.1779 48.2872 48.3541 48.4185 48.4657 48.5033 48.6806 48.7140 48.7828 48.8034 48.8767 49.0550 49.1002 49.1411 49.2302 49.2960 49.4243 49.6322 49.9161 50.1267 50.4551 51.2160 52.4146 52.8234 53.1945 53.5934 53.9522 54.1837 54.2344 54.6497 54.7906 55.2456 67.1117 68.4869 68.9812 69.2638 69.5496 69.8364 70.0468 70.1318 70.6990 73.6049 73.9534 74.5092 74.8128 75.2478 75.6921 76.5092 76.7953 77.8846 686.3577 689.2970 690.6746 692.6832 693.5549 694.6259 695.8105 696.3274 696.9398 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.879543 0.437431 0.435058 0.461311 0.472109 0.445462 -0.875589 0.428259 -0.888652 0.428870 0.462247 0.464915 -0.896825 0.427836 -0.912828 0.443796 -0.898416 0.442016 -0.879797 0.415196 0.457642 -0.878108 0.427490 0.466051 -0.895818 0.451340 0.438542 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8795 0.5626 0.5649 0.5387 0.5279 0.5545 8.8756 0.5717 8.8887 0.5711 0.5378 0.5351 8.8968 0.5722 8.9128 0.5562 8.8984 0.5580 8.8798 0.5848 0.5424 8.8781 0.5725 0.5339 8.8958 0.5487 0.5615 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 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16 6 7 6 10 8 9 8 10 8 11 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010585483 -686.478876288527 -0.48742 0.08434 -0.40308 -0.40579 0.08143 -0.32436 -0.27820 0.06848 -0.20972 0.55827 1.41901 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1367,-.4871,1.7679;1.8129,-1.2445,1.2572;2.3227,.1859,1.0987;-1.9895,.4224,-1.5218;-1.964,-.667,.296;1.5336,.1029,-1.6685;1.8879,1.4588,-.4033;2.4287,2.2016,-.676;-.4317,2.2309,.7524;-.5891,3.1102,1.1013;1.0475,1.8333,-.0559;-.3987,1.6083,1.5431;-1.6701,-1.4011,.9307;-2.4519,-1.9156,1.1388;-2.3313,.5348,-.6016;-1.8395,1.2865,-.2367;1.1844,-.6539,-2.1675;1.048,-1.3403,-1.4951;-1.1843,.2226,-2.9864;-1.5505,-.3895,-3.6252;-.2855,-.1203,-2.7542;.6842,-2.3248,.0879;.736,-3.2814,.1066;-.2231,-2.0783,.3865;-.2667,.471,2.639;.641,.1188,2.4963;-.8497,-.2304,2.3107; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.3946239220 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 2.735e-02 Time for diagonalization 0.009 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 0.019 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1367,-.4871,1.7679;1.8129,-1.2445,1.2572;2.3227,.1859,1.0987;-1.9895,.4224,-1.5218;-1.964,-.667,.296;1.5336,.1029,-1.6685;1.8879,1.4588,-.4033;2.4287,2.2016,-.676;-.4317,2.2309,.7524;-.5891,3.1102,1.1013;1.0475,1.8333,-.0559;-.3987,1.6083,1.5431;-1.6701,-1.4011,.9307;-2.4519,-1.9156,1.1388;-2.3313,.5348,-.6016;-1.8395,1.2865,-.2367;1.1844,-.6539,-2.1675;1.048,-1.3403,-1.4951;-1.1843,.2226,-2.9864;-1.5505,-.3895,-3.6252;-.2855,-.1203,-2.7542;.6842,-2.3248,.0879;.736,-3.2814,.1066;-.2231,-2.0783,.3865;-.2667,.471,2.639;.641,.1188,2.4963;-.8497,-.2304,2.3107; -686.54968755 615.39462392 -1301.94431148 -2173.52395437 871.57964289 -1368.94338493 682.39369738 2.00609031 45.000027190565 45.000027190565 90.000054381130 -45.102652991600 -4.024385592672 -49.127038584272 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 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76.5472 76.7756 77.8298 686.3562 689.2952 690.6675 692.7027 693.5476 694.6169 695.8150 696.3329 696.9252 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.879747 0.437429 0.434990 0.461246 0.471846 0.445650 -0.875709 0.428401 -0.888848 0.428921 0.462419 0.465009 -0.896803 0.427916 -0.912517 0.443766 -0.898272 0.441818 -0.879821 0.415062 0.457487 -0.878049 0.427581 0.465912 -0.895693 0.451389 0.438620 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8797 0.5626 0.5650 0.5388 0.5282 0.5543 8.8757 0.5716 8.8888 0.5711 0.5376 0.5350 8.8968 0.5721 8.9125 0.5562 8.8983 0.5582 8.8798 0.5849 0.5425 8.8780 0.5724 0.5341 8.8957 0.5486 0.5614 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 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14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010586314 -686.478884362920 -0.49057 0.08509 -0.40549 -0.41594 0.08437 -0.33157 -0.28039 0.07076 -0.20962 0.56418 1.43404 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1354,-.4849,1.7645;1.8105,-1.2422,1.2545;2.3184,.1888,1.0948;-1.9937,.4224,-1.5202;-1.9684,-.6658,.2978;1.533,.1039,-1.6682;1.8898,1.4605,-.4025;2.4383,2.1999,-.6645;-.4305,2.2299,.7516;-.5893,3.1095,1.0985;1.0501,1.8366,-.0556;-.3913,1.6085,1.5439;-1.6715,-1.4031,.9278;-2.4515,-1.9178,1.1392;-2.3328,.5358,-.5998;-1.8374,1.2856,-.2351;1.1822,-.6526,-2.1661;1.0468,-1.3391,-1.4938;-1.1865,.2202,-2.9873;-1.5494,-.3943,-3.6261;-.2865,-.12,-2.7535;.6834,-2.3261,.0867;.7404,-3.2825,.1042;-.2232,-2.0829,.389;-.2682,.4726,2.6375;.6399,.1203,2.4962;-.8499,-.2294,2.3078; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.4286110372 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 2.735e-02 Time for diagonalization 0.009 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 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1354,-.4849,1.7645;1.8105,-1.2422,1.2545;2.3184,.1888,1.0948;-1.9937,.4224,-1.5202;-1.9684,-.6658,.2978;1.533,.1039,-1.6682;1.8898,1.4605,-.4025;2.4383,2.1999,-.6645;-.4305,2.2299,.7516;-.5893,3.1095,1.0985;1.0501,1.8366,-.0556;-.3913,1.6085,1.5439;-1.6715,-1.4031,.9278;-2.4515,-1.9178,1.1392;-2.3328,.5358,-.5998;-1.8374,1.2856,-.2351;1.1822,-.6526,-2.1661;1.0468,-1.3391,-1.4938;-1.1865,.2202,-2.9873;-1.5494,-.3943,-3.6261;-.2865,-.12,-2.7535;.6834,-2.3261,.0867;.7404,-3.2825,.1042;-.2232,-2.0829,.389;-.2682,.4726,2.6375;.6399,.1203,2.4962;-.8499,-.2294,2.3078; -686.54970986 615.42861104 -1301.97832090 -2173.59190109 871.61358019 -1368.94532298 682.39561312 2.00608752 45.000024623556 45.000024623556 90.000049247113 -45.103023621886 -4.024453200284 -49.127476822170 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-12.0740 -11.5971 -11.4988 -10.9064 -10.4711 -10.3883 -10.2724 -10.2271 -9.7720 -9.6973 -9.5535 -9.4141 -9.4008 2.4484 3.3396 3.7868 4.1643 4.2602 5.3325 6.1293 6.2975 6.9305 7.5272 8.5340 8.5670 8.8141 9.0166 9.4334 9.9043 9.9953 10.6320 21.8274 22.5599 22.8777 23.0326 23.4640 23.8954 23.9778 24.4150 24.4748 24.7773 25.2525 25.4727 25.8040 26.2199 26.5979 26.8476 26.9711 27.5611 27.9745 28.0752 28.1720 28.6145 28.8758 29.3436 29.6905 29.9658 30.5085 30.9559 31.5408 31.7744 31.9997 32.2034 32.8441 32.9317 33.6085 33.7686 34.0542 34.3241 35.1955 35.6028 36.9130 37.5579 38.5664 38.8371 39.4587 46.1551 47.2291 48.0655 48.0982 48.1849 48.2922 48.3557 48.4131 48.4568 48.4992 48.6728 48.7181 48.7763 48.8034 48.8772 49.0520 49.1077 49.1399 49.2249 49.3090 49.4186 49.6285 49.9149 50.1286 50.4534 51.2202 52.4158 52.8248 53.2002 53.5916 53.9928 54.1669 54.2243 54.6528 54.7980 55.2601 67.1331 68.4980 68.9782 69.3075 69.5634 69.8212 70.0707 70.1298 70.7136 73.6087 73.9784 74.4844 74.7784 75.2533 75.6696 76.5738 76.7659 77.8687 686.3551 689.3059 690.6672 692.7358 693.5299 694.6119 695.8179 696.3387 696.9220 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.880150 0.437275 0.434846 0.461283 0.472036 0.445783 -0.875840 0.428644 -0.889045 0.428911 0.462517 0.465102 -0.897106 0.427878 -0.912411 0.443925 -0.898300 0.441983 -0.879996 0.414828 0.457474 -0.878091 0.427663 0.466133 -0.895314 0.451421 0.438550 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8801 0.5627 0.5652 0.5387 0.5280 0.5542 8.8758 0.5714 8.8890 0.5711 0.5375 0.5349 8.8971 0.5721 8.9124 0.5561 8.8983 0.5580 8.8800 0.5852 0.5425 8.8781 0.5723 0.5339 8.8953 0.5486 0.5614 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8801 0.4373 0.4348 0.4613 0.4720 0.4458 -0.8758 0.4286 -0.8890 0.4289 0.4625 0.4651 -0.8971 0.4279 -0.9124 0.4439 -0.8983 0.4420 -0.8800 0.4148 0.4575 -0.8781 0.4277 0.4661 -0.8953 0.4514 0.4386 1.6612 0.8236 0.8233 0.8157 0.8028 0.8174 1.6754 0.7982 1.6698 0.7981 0.8089 0.8093 1.6599 0.7988 1.6429 0.8165 1.6475 0.8218 1.6451 0.8084 0.8169 1.6751 0.7990 0.8054 1.6613 0.8227 0.8217 1.6612 0.8236 0.8233 0.8157 0.8028 0.8174 1.6754 0.7982 1.6698 0.7981 0.8089 0.8093 1.6599 0.7988 1.6429 0.8165 1.6475 0.8218 1.6451 0.8084 0.8169 1.6751 0.7990 0.8054 1.6613 0.8227 0.8217 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7257 0.7356 0.1580 0.6473 0.1679 0.5725 0.2271 0.1068 0.7116 0.7956 0.6522 0.7949 0.1514 0.5866 0.2195 0.7952 0.1576 0.7191 0.7157 0.1763 0.1061 0.8072 0.6392 0.7961 0.6417 0.6663 0.7258 0 1 0 2 0 25 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010586732 -686.478892434347 -0.47102 0.08215 -0.38887 -0.41846 0.08570 -0.33276 -0.26295 0.07051 -0.19243 0.54679 1.38983 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1338,-.4846,1.7626;1.8111,-1.2429,1.2527;2.3154,.1893,1.0926;-1.9949,.422,-1.5189;-1.9698,-.6657,.2989;1.533,.1057,-1.6691;1.8927,1.4608,-.3993;2.4445,2.1995,-.6585;-.4278,2.2298,.751;-.5893,3.1092,1.0974;1.0514,1.8374,-.0566;-.3975,1.6068,1.5428;-1.6717,-1.4038,.9274;-2.4516,-1.9187,1.1402;-2.3324,.5364,-.5981;-1.8357,1.286,-.2348;1.1809,-.6515,-2.1651;1.0464,-1.3373,-1.4918;-1.188,.2184,-2.9875;-1.5495,-.3971,-3.6259;-.2877,-.1202,-2.7532;.6837,-2.327,.0867;.7412,-3.2833,.1034;-.2237,-2.0838,.3868;-.2683,.4736,2.6365;.6407,.1245,2.4934;-.8485,-.2298,2.3073; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.4856197364 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 2.733e-02 Time for diagonalization 0.009 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 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 143.9946 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12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010588847 -686.478895978713 -0.47467 0.08311 -0.39156 -0.41810 0.08514 -0.33295 -0.26777 0.07163 -0.19614 0.55013 1.39832 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 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Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.5672489655 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 2.739e-02 Time for diagonalization 0.009 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 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 143.9946 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7 6 10 8 9 8 10 8 11 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010591868 -686.478897093798 -0.46911 0.08165 -0.38746 -0.41920 0.08556 -0.33364 -0.26966 0.07180 -0.19787 0.54826 1.39357 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1328,-.4824,1.7601;1.8098,-1.2429,1.2536;2.3112,.1899,1.0874;-1.9966,.4211,-1.5178;-1.9679,-.6676,.2982;1.5339,.1076,-1.6693;1.8957,1.4623,-.3965;2.4524,2.2009,-.648;-.4275,2.2299,.7481;-.5909,3.1092,1.0939;1.0552,1.8407,-.0531;-.3942,1.6078,1.5407;-1.6715,-1.4046,.9286;-2.4525,-1.9186,1.1408;-2.3322,.5363,-.5964;-1.8332,1.2849,-.2345;1.1801,-.6495,-2.1641;1.0459,-1.335,-1.4903;-1.1913,.2156,-2.9875;-1.5516,-.4021,-3.6242;-.2908,-.121,-2.7523;.6836,-2.3273,.0852;.7406,-3.2836,.1007;-.2234,-2.0841,.3873;-.2677,.4739,2.6333;.6396,.12,2.4907;-.8515,-.2276,2.3066; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.5791989962 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 2.736e-02 Time for diagonalization 0.009 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 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1328,-.4824,1.7601;1.8098,-1.2429,1.2536;2.3112,.1899,1.0874;-1.9966,.4211,-1.5178;-1.9679,-.6676,.2982;1.5339,.1076,-1.6693;1.8957,1.4623,-.3965;2.4524,2.2009,-.648;-.4275,2.2299,.7481;-.5909,3.1092,1.0939;1.0552,1.8407,-.0531;-.3942,1.6078,1.5407;-1.6715,-1.4046,.9286;-2.4525,-1.9186,1.1408;-2.3322,.5363,-.5964;-1.8332,1.2849,-.2345;1.1801,-.6495,-2.1641;1.0459,-1.335,-1.4903;-1.1913,.2156,-2.9875;-1.5516,-.4021,-3.6242;-.2908,-.121,-2.7523;.6836,-2.3273,.0852;.7406,-3.2836,.1007;-.2234,-2.0841,.3873;-.2677,.4739,2.6333;.6396,.12,2.4907;-.8515,-.2276,2.3066; -686.54983224 615.57919900 -1302.12903124 -2173.89620438 871.76717314 -1368.94239583 682.39256359 2.00609220 45.000022818804 45.000022818804 90.000045637607 -45.102651981399 -4.024532600970 -49.127184582369 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 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-12.0718 -11.5953 -11.4982 -10.9046 -10.4701 -10.3879 -10.2730 -10.2259 -9.7689 -9.6986 -9.5548 -9.4104 -9.3988 2.4484 3.3352 3.7842 4.1655 4.2546 5.3431 6.1271 6.2991 6.9466 7.5238 8.5549 8.5668 8.8216 9.0252 9.4276 9.9101 9.9999 10.6247 21.8321 22.5595 22.8747 23.0323 23.4637 23.8927 23.9711 24.4133 24.4717 24.7738 25.2485 25.4787 25.7901 26.2239 26.5926 26.8439 26.9638 27.5564 27.9748 28.0776 28.1676 28.6178 28.8872 29.3617 29.6976 29.9745 30.5185 30.9598 31.5345 31.7757 31.9883 32.2169 32.8478 32.9364 33.6200 33.7620 34.0579 34.3286 35.1903 35.6125 36.9197 37.5732 38.5786 38.8424 39.4553 46.1512 47.2289 48.0692 48.0970 48.1880 48.2955 48.3538 48.4154 48.4572 48.5031 48.6744 48.7178 48.7797 48.8043 48.8790 49.0546 49.1081 49.1384 49.2228 49.3117 49.4257 49.6329 49.9132 50.1418 50.4554 51.2176 52.4224 52.8284 53.2004 53.5930 54.0215 54.1670 54.2145 54.6573 54.8020 55.2646 67.1714 68.4884 69.0166 69.2913 69.5588 69.8288 70.0573 70.1309 70.6914 73.5944 73.9746 74.4750 74.7987 75.2443 75.6677 76.6081 76.7552 77.8509 686.3487 689.3150 690.6585 692.7903 693.5274 694.6133 695.8075 696.3589 696.9188 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.880746 0.437152 0.435158 0.461227 0.471952 0.445715 -0.875823 0.428702 -0.889044 0.428912 0.462831 0.465225 -0.896973 0.427821 -0.912508 0.443964 -0.898316 0.442079 -0.879860 0.414771 0.457445 -0.878137 0.427792 0.466116 -0.895595 0.451604 0.438537 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.8807 0.5628 0.5648 0.5388 0.5280 0.5543 8.8758 0.5713 8.8890 0.5711 0.5372 0.5348 8.8970 0.5722 8.9125 0.5560 8.8983 0.5579 8.8799 0.5852 0.5426 8.8781 0.5722 0.5339 8.8956 0.5484 0.5615 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8807 0.4372 0.4352 0.4612 0.4720 0.4457 -0.8758 0.4287 -0.8890 0.4289 0.4628 0.4652 -0.8970 0.4278 -0.9125 0.4440 -0.8983 0.4421 -0.8799 0.4148 0.4574 -0.8781 0.4278 0.4661 -0.8956 0.4516 0.4385 1.6609 0.8237 0.8235 0.8157 0.8029 0.8174 1.6758 0.7982 1.6700 0.7981 0.8085 0.8091 1.6600 0.7989 1.6428 0.8167 1.6473 0.8218 1.6452 0.8084 0.8169 1.6751 0.7989 0.8054 1.6611 0.8227 0.8217 1.6609 0.8237 0.8235 0.8157 0.8029 0.8174 1.6758 0.7982 1.6700 0.7981 0.8085 0.8091 1.6600 0.7989 1.6428 0.8167 1.6473 0.8218 1.6452 0.8084 0.8169 1.6751 0.7989 0.8054 1.6611 0.8227 0.8217 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7260 0.7338 0.1589 0.6477 0.1675 0.5726 0.2270 0.1060 0.7123 0.7955 0.6516 0.7949 0.1517 0.5858 0.2200 0.7953 0.1575 0.7186 0.7153 0.1759 0.1064 0.8073 0.6396 0.7960 0.6417 0.6654 0.7258 0 1 0 2 0 25 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010592788 -686.478900841427 -0.47290 0.08287 -0.39003 -0.42341 0.08700 -0.33641 -0.25938 0.06921 -0.19017 0.54905 1.39558 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1328,-.4824,1.7601;1.8098,-1.2429,1.2536;2.3112,.1899,1.0874;-1.9966,.4211,-1.5178;-1.9679,-.6676,.2982;1.5339,.1076,-1.6693;1.8957,1.4623,-.3965;2.4524,2.2009,-.648;-.4275,2.2299,.7481;-.5909,3.1092,1.0939;1.0552,1.8407,-.0531;-.3942,1.6078,1.5407;-1.6715,-1.4046,.9286;-2.4525,-1.9186,1.1408;-2.3322,.5363,-.5964;-1.8332,1.2849,-.2345;1.1801,-.6495,-2.1641;1.0459,-1.335,-1.4903;-1.1913,.2156,-2.9875;-1.5516,-.4021,-3.6242;-.2908,-.121,-2.7523;.6836,-2.3273,.0852;.7406,-3.2836,.1007;-.2234,-2.0841,.3873;-.2677,.4739,2.6333;.6396,.12,2.4907;-.8515,-.2276,2.3066; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 615.5791989962 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 2.736e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1328,-.4824,1.7601;1.8098,-1.2429,1.2536;2.3112,.1899,1.0874;-1.9966,.4211,-1.5178;-1.9679,-.6676,.2982;1.5339,.1076,-1.6693;1.8957,1.4623,-.3965;2.4524,2.2009,-.648;-.4275,2.2299,.7481;-.5909,3.1092,1.0939;1.0552,1.8407,-.0531;-.3942,1.6078,1.5407;-1.6715,-1.4046,.9286;-2.4525,-1.9186,1.1408;-2.3322,.5363,-.5964;-1.8332,1.2849,-.2345;1.1801,-.6495,-2.1641;1.0459,-1.335,-1.4903;-1.1913,.2156,-2.9875;-1.5516,-.4021,-3.6242;-.2908,-.121,-2.7523;.6836,-2.3273,.0852;.7406,-3.2836,.1007;-.2234,-2.0841,.3873;-.2677,.4739,2.6333;.6396,.12,2.4907;-.8515,-.2276,2.3066; -686.54983782 615.57919900 -1302.12903682 -2173.89661003 871.76757321 -1368.94275343 682.39291561 2.00609168 45.000022818915 45.000022818915 90.000045637831 -45.102662215604 -4.024532986329 -49.127195201933 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 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