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:1.0482,-1.4529,-1.7879;.3942,-1.0111,-2.3697;.5242,-1.9027,-1.106;.9635,-.3226,2.4011;.3471,-1.8778,1.1624;-1.2448,.4734,-2.4823;-.2113,1.1433,2.499;-.2501,1.7456,3.2435;-1.7404,1.4077,-1.0751;-2.4781,2.0134,-1.1667;.1129,1.6688,1.7128;-1.9668,.7905,-.3185;-.3612,-2.2579,.5687;-.5009,-3.1611,.859;1.4664,-1.0599,2.0137;1.9973,-.6435,1.3125;-.916,-.1445,-3.1658;-1.6525,-.723,-3.3692;2.3636,.2444,-.3362;1.8929,-.3853,-.9602;3.2565,.3457,-.6701;-2.1798,-.1643,.9513;-1.68,.2769,1.6599;-1.6887,-.9926,.7948;.6075,2.3027,.3083;-.1394,2.1576,-.2951;1.3077,1.6959,.0014; 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 617.1575710736 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 2.965e-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:1.0482,-1.4529,-1.7879;.3942,-1.0111,-2.3697;.5242,-1.9027,-1.106;.9635,-.3226,2.4011;.3471,-1.8778,1.1624;-1.2448,.4734,-2.4823;-.2113,1.1433,2.499;-.2501,1.7456,3.2435;-1.7404,1.4077,-1.0751;-2.4781,2.0134,-1.1667;.1129,1.6688,1.7128;-1.9668,.7905,-.3185;-.3612,-2.2579,.5687;-.5009,-3.1611,.859;1.4664,-1.0599,2.0137;1.9973,-.6435,1.3125;-.916,-.1445,-3.1658;-1.6525,-.723,-3.3692;2.3636,.2444,-.3362;1.8929,-.3853,-.9602;3.2565,.3457,-.6701;-2.1798,-.1643,.9513;-1.68,.2769,1.6599;-1.6887,-.9926,.7948;.6075,2.3027,.3083;-.1394,2.1576,-.2951;1.3077,1.6959,.0014; -686.55557865 617.15757107 -1303.71314972 -2176.96252907 873.24937935 -1368.93861074 682.38303210 2.00611467 44.999994737462 44.999994737462 89.999989474924 -45.100880046657 -4.025642351665 -49.126522398322 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 0.0000 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-11.7912 -11.7135 -11.0164 -10.3288 -10.2101 -10.1944 -10.0967 -9.8478 -9.7878 -9.7572 -9.6924 -9.5409 2.5639 3.5242 3.7720 3.9105 4.3373 5.8815 6.2146 6.2217 6.4362 8.1141 8.3890 8.4943 8.7573 9.2885 9.4824 9.7368 9.9704 10.3600 22.0222 22.4010 23.1342 23.3864 23.4351 23.7430 23.9954 24.0525 24.4717 24.7854 24.9892 25.0315 25.6802 26.2117 26.4502 26.7460 27.0574 27.3717 27.4866 28.1044 28.8041 28.9842 29.2683 29.6414 29.8173 30.3694 30.6935 31.1085 31.1704 31.9624 32.0740 32.2874 32.6750 32.8689 33.3444 34.0426 34.3012 34.4894 34.9894 35.4632 37.0812 37.7980 38.1605 38.7503 39.6324 46.1136 47.1337 48.0376 48.1457 48.2462 48.3252 48.3626 48.4542 48.5064 48.5486 48.6161 48.6722 48.7330 48.7921 48.8395 48.8633 48.8936 49.0108 49.1432 49.2161 49.2856 49.4127 49.5484 50.2392 50.5252 51.2763 52.0910 53.1207 53.3598 53.5690 53.6840 54.0337 54.4236 54.6749 54.9254 55.1357 67.7834 68.2620 68.6404 68.9678 69.6691 69.8758 70.1312 70.3878 70.5944 73.8564 74.2322 74.3467 74.5273 75.5957 75.8224 76.0246 76.6923 76.9273 686.4515 688.5564 691.6313 692.7748 693.3753 695.4388 695.5431 696.3447 696.6034 -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 -0.907250 0.455371 0.439082 0.447015 0.459916 0.455637 -0.890110 0.427752 -0.887005 0.428670 0.459862 0.465525 -0.885267 0.427818 -0.891179 0.444712 -0.863651 0.414635 -0.891771 0.466813 0.428162 -0.899120 0.446039 0.451021 -0.898239 0.442922 0.452642 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 8.9072 0.5446 0.5609 0.5530 0.5401 0.5444 8.8901 0.5722 8.8870 0.5713 0.5401 0.5345 8.8853 0.5722 8.8912 0.5553 8.8637 0.5854 8.8918 0.5332 0.5718 8.8991 0.5540 0.5490 8.8982 0.5571 0.5474 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 -0.9072 0.4554 0.4391 0.4470 0.4599 0.4556 -0.8901 0.4278 -0.8870 0.4287 0.4599 0.4655 -0.8853 0.4278 -0.8912 0.4447 -0.8637 0.4146 -0.8918 0.4668 0.4282 -0.8991 0.4460 0.4510 -0.8982 0.4429 0.4526 1.6438 0.8180 0.8235 0.8186 0.8153 0.8127 1.6647 0.7995 1.6724 0.7975 0.8157 0.8104 1.6719 0.7988 1.6644 0.8202 1.6624 0.8081 1.6678 0.8087 0.7986 1.6574 0.8192 0.8174 1.6550 0.8202 0.8158 1.6438 0.8180 0.8235 0.8186 0.8153 0.8127 1.6647 0.7995 1.6724 0.7975 0.8157 0.8104 1.6719 0.7988 1.6644 0.8202 1.6624 0.8081 1.6678 0.8087 0.7986 1.6574 0.8192 0.8174 1.6550 0.8202 0.8158 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6716 0.7158 0.2086 0.1468 0.1060 0.1136 0.7052 0.6078 0.2037 0.1327 0.6779 0.7956 0.6069 0.1107 0.7949 0.5986 0.1054 0.2035 0.2072 0.7962 0.1236 0.7083 0.1120 0.8076 0.5970 0.7953 0.1244 0.7076 0.6944 0.7144 0.6908 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010698983 -686.482941322014 -0.79816 0.06134 -0.73682 0.09214 0.01387 0.10601 0.38078 -0.06417 0.31661 0.80894 2.05616 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:1.0478,-1.4535,-1.7873;.3952,-1.0078,-2.3674;.5223,-1.9023,-1.1057;.9633,-.3196,2.4005;.3461,-1.8782,1.1627;-1.2453,.4726,-2.4822;-.2144,1.1448,2.4987;-.2491,1.7463,3.244;-1.742,1.4065,-1.0751;-2.4792,2.013,-1.1651;.1213,1.6669,1.7147;-1.9677,.789,-.3182;-.3617,-2.2588,.5684;-.5027,-3.1615,.8594;1.4639,-1.0585,2.012;1.9977,-.6428,1.3125;-.9147,-.1432,-3.1662;-1.6501,-.7216,-3.3722;2.3631,.2448,-.3374;1.8958,-.3891,-.9601;3.2563,.3481,-.6695;-2.1789,-.1645,.9516;-1.6805,.2765,1.6611;-1.6878,-.9928,.7949;.6063,2.3004,.308;-.1404,2.1568,-.2958;1.3075,1.6952,-.0006; 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 617.2467878478 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 2.963e-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 0.018 sec Total time needed 0.027 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:1.0478,-1.4535,-1.7873;.3952,-1.0078,-2.3674;.5223,-1.9023,-1.1057;.9633,-.3196,2.4005;.3461,-1.8782,1.1627;-1.2453,.4726,-2.4822;-.2144,1.1448,2.4987;-.2491,1.7463,3.244;-1.742,1.4065,-1.0751;-2.4792,2.013,-1.1651;.1213,1.6669,1.7147;-1.9677,.789,-.3182;-.3617,-2.2588,.5684;-.5027,-3.1615,.8594;1.4639,-1.0585,2.012;1.9977,-.6428,1.3125;-.9147,-.1432,-3.1662;-1.6501,-.7216,-3.3722;2.3631,.2448,-.3374;1.8958,-.3891,-.9601;3.2563,.3481,-.6695;-2.1789,-.1645,.9516;-1.6805,.2765,1.6611;-1.6878,-.9928,.7949;.6063,2.3004,.308;-.1404,2.1568,-.2958;1.3075,1.6952,-.0006; -686.55560170 617.24678785 -1303.80238955 -2177.14912313 873.34673357 -1368.93899481 682.38339311 2.00611417 44.999993358923 44.999993358923 89.999986717847 -45.100996941328 -4.025710402570 -49.126707343898 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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75.8379 76.0204 76.7144 76.9397 686.4561 688.5648 691.6276 692.7767 693.3819 695.4362 695.5373 696.3569 696.6059 -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 -0.907308 0.455394 0.439172 0.446817 0.460176 0.455634 -0.890204 0.427673 -0.887136 0.428587 0.460067 0.465677 -0.885291 0.427811 -0.891137 0.444674 -0.863676 0.414667 -0.891942 0.466973 0.428065 -0.899334 0.446408 0.450963 -0.898482 0.443074 0.452680 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 8.9073 0.5446 0.5608 0.5532 0.5398 0.5444 8.8902 0.5723 8.8871 0.5714 0.5399 0.5343 8.8853 0.5722 8.8911 0.5553 8.8637 0.5853 8.8919 0.5330 0.5719 8.8993 0.5536 0.5490 8.8985 0.5569 0.5473 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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0.6906 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010700665 -686.482945756363 -0.77890 0.05821 -0.72069 0.09375 0.01258 0.10633 0.38902 -0.06520 0.32383 0.79723 2.02639 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:1.048,-1.4537,-1.7864;.3955,-1.0079,-2.3665;.5222,-1.9026,-1.1049;.9626,-.3197,2.4001;.3459,-1.8785,1.1626;-1.2453,.4728,-2.4822;-.2118,1.1452,2.4996;-.2478,1.7471,3.2445;-1.7429,1.4057,-1.0746;-2.4799,2.0126,-1.164;.114,1.6692,1.7127;-1.968,.7885,-.3171;-.362,-2.2592,.5683;-.5038,-3.1616,.8595;1.4632,-1.0585,2.0112;1.9972,-.6426,1.3121;-.9132,-.1419,-3.1663;-1.648,-.7203,-3.3743;2.364,.2442,-.3375;1.8949,-.388,-.9606;3.2566,.3487,-.671;-2.178,-.1644,.9526;-1.679,.2771,1.6614;-1.687,-.9927,.7954;.6071,2.2986,.3079;-.1401,2.1561,-.2958;1.3077,1.6928,-.001; 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 617.2955502435 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 2.961e-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 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-11.7866 -11.7099 -11.0121 -10.3235 -10.2058 -10.1904 -10.0956 -9.8444 -9.7872 -9.7572 -9.6909 -9.5411 2.5687 3.5292 3.7759 3.9126 4.3420 5.8839 6.2145 6.2254 6.4400 8.1227 8.3945 8.4961 8.7601 9.2955 9.4910 9.7447 9.9804 10.3668 22.0243 22.4072 23.1376 23.3840 23.4417 23.7436 23.9963 24.0517 24.4660 24.7917 24.9785 25.0276 25.6710 26.2165 26.4516 26.7411 27.0558 27.3726 27.4852 28.0989 28.8073 28.9854 29.2723 29.6451 29.8148 30.3751 30.6962 31.1142 31.1802 31.9763 32.0852 32.2958 32.6776 32.8702 33.3513 34.0462 34.3090 34.4956 34.9857 35.4722 37.0698 37.7875 38.1591 38.7573 39.6284 46.1221 47.1378 48.0456 48.1496 48.2523 48.3322 48.3677 48.4613 48.5078 48.5508 48.6175 48.6733 48.7340 48.7954 48.8416 48.8662 48.8945 49.0121 49.1463 49.2167 49.2917 49.4141 49.5487 50.2455 50.5277 51.2781 52.0852 53.1295 53.3624 53.5717 53.6868 54.0382 54.4241 54.6706 54.9271 55.1317 67.7896 68.2650 68.6596 68.9732 69.6802 69.8905 70.1496 70.4014 70.6072 73.8477 74.2350 74.3466 74.5550 75.6001 75.8444 76.0494 76.7198 76.9429 686.4565 688.5668 691.6322 692.7831 693.3824 695.4424 695.5484 696.3567 696.6129 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 -0.907277 0.455339 0.439225 0.447049 0.460244 0.455653 -0.890263 0.427678 -0.887212 0.428546 0.460111 0.465641 -0.885373 0.427826 -0.891358 0.444815 -0.863700 0.414696 -0.891916 0.466962 0.428116 -0.899321 0.446234 0.451057 -0.898502 0.442946 0.452783 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 8.9073 0.5447 0.5608 0.5530 0.5398 0.5443 8.8903 0.5723 8.8872 0.5715 0.5399 0.5344 8.8854 0.5722 8.8914 0.5552 8.8637 0.5853 8.8919 0.5330 0.5719 8.8993 0.5538 0.5489 8.8985 0.5571 0.5472 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 -0.9073 0.4553 0.4392 0.4470 0.4602 0.4557 -0.8903 0.4277 -0.8872 0.4285 0.4601 0.4656 -0.8854 0.4278 -0.8914 0.4448 -0.8637 0.4147 -0.8919 0.4670 0.4281 -0.8993 0.4462 0.4511 -0.8985 0.4429 0.4528 1.6438 0.8180 0.8234 0.8186 0.8149 0.8127 1.6646 0.7996 1.6721 0.7976 0.8153 0.8102 1.6720 0.7988 1.6641 0.8201 1.6623 0.8080 1.6677 0.8085 0.7986 1.6572 0.8190 0.8174 1.6547 0.8202 0.8157 1.6438 0.8180 0.8234 0.8186 0.8149 0.8127 1.6646 0.7996 1.6721 0.7976 0.8153 0.8102 1.6720 0.7988 1.6641 0.8201 1.6623 0.8080 1.6677 0.8085 0.7986 1.6572 0.8190 0.8174 1.6547 0.8202 0.8157 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6716 0.7155 0.2088 0.1468 0.1062 0.1140 0.7048 0.6074 0.2036 0.1327 0.6779 0.7956 0.6064 0.1107 0.7950 0.5982 0.1054 0.2036 0.2073 0.7961 0.1238 0.7083 0.1119 0.8076 0.5966 0.7953 0.1249 0.7074 0.6941 0.7144 0.6902 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010702683 -686.482954838100 -0.79134 0.06156 -0.72978 0.09900 0.01085 0.10985 0.38372 -0.06432 0.31940 0.80415 2.04399 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:1.0483,-1.4537,-1.7853;.3949,-1.0109,-2.3669;.5234,-1.9032,-1.1036;.9597,-.3201,2.3984;.3466,-1.8781,1.1619;-1.2446,.4747,-2.4824;-.2116,1.1464,2.4994;-.2465,1.7486,3.2441;-1.7444,1.4051,-1.0738;-2.4819,2.0114,-1.1631;.1157,1.6692,1.7122;-1.9686,.788,-.3159;-.3624,-2.2586,.5686;-.5039,-3.1613,.8594;1.4625,-1.0582,2.0116;1.995,-.6428,1.3111;-.911,-.1401,-3.166;-1.6456,-.7182,-3.3764;2.3647,.2446,-.3378;1.8938,-.3865,-.9608;3.2568,.3489,-.6727;-2.1778,-.1646,.9536;-1.6784,.2775,1.6618;-1.6867,-.9929,.7965;.607,2.2979,.3071;-.1404,2.1532,-.2956;1.3074,1.6908,.0001; 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 617.3389453459 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 2.959e-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 0.008 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:1.0483,-1.4537,-1.7853;.3949,-1.0109,-2.3669;.5234,-1.9032,-1.1036;.9597,-.3201,2.3984;.3466,-1.8781,1.1619;-1.2446,.4747,-2.4824;-.2116,1.1464,2.4994;-.2465,1.7486,3.2441;-1.7444,1.4051,-1.0738;-2.4819,2.0114,-1.1631;.1157,1.6692,1.7122;-1.9686,.788,-.3159;-.3624,-2.2586,.5686;-.5039,-3.1613,.8594;1.4625,-1.0582,2.0116;1.995,-.6428,1.3111;-.911,-.1401,-3.166;-1.6456,-.7182,-3.3764;2.3647,.2446,-.3378;1.8938,-.3865,-.9608;3.2568,.3489,-.6727;-2.1778,-.1646,.9536;-1.6784,.2775,1.6618;-1.6867,-.9929,.7965;.607,2.2979,.3071;-.1404,2.1532,-.2956;1.3074,1.6908,.0001; -686.55564705 617.33894535 -1303.89459240 -2177.32846552 873.43387312 -1368.93894724 682.38330018 2.00611437 44.999995995539 44.999995995539 89.999991991078 -45.101034167836 -4.025786851177 -49.126821019014 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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0.6900 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010705511 -686.482955811369 -0.79422 0.06252 -0.73169 0.09208 0.01173 0.10380 0.37724 -0.06347 0.31377 0.80287 2.04073 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:1.0483,-1.4537,-1.7853;.3949,-1.0109,-2.3669;.5234,-1.9032,-1.1036;.9597,-.3201,2.3984;.3466,-1.8781,1.1619;-1.2446,.4747,-2.4824;-.2116,1.1464,2.4994;-.2465,1.7486,3.2441;-1.7444,1.4051,-1.0738;-2.4819,2.0114,-1.1631;.1157,1.6692,1.7122;-1.9686,.788,-.3159;-.3624,-2.2586,.5686;-.5039,-3.1613,.8594;1.4625,-1.0582,2.0116;1.995,-.6428,1.3111;-.911,-.1401,-3.166;-1.6456,-.7182,-3.3764;2.3647,.2446,-.3378;1.8938,-.3865,-.9608;3.2568,.3489,-.6727;-2.1778,-.1646,.9536;-1.6784,.2775,1.6618;-1.6867,-.9929,.7965;.607,2.2979,.3071;-.1404,2.1532,-.2956;1.3074,1.6908,.0001; 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 617.3389453459 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 2.959e-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 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