Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5451,.2343,.2086;2.865,-.0561,.3231;.8444,-.0976,1.3724;1.3221,1.5798,-.1202;.9698,-.5915,-.9542;.7049,-1.5274,-.6765;.1521,-.2054,-1.4297;-1.3318,3.4528,-.4487;-3.3222,-1.7581,.1103;-1.0733,.4246,1.9589;-1.2345,.1988,-1.9816;-1.8471,-.3773,-1.4921;-.0399,-2.8165,-.1267;-.9548,-2.493,-.0046;-1.4117,1.0962,-1.6606;.2988,-2.9971,.7574;-2.4326,-1.4096,.0213;-2.3337,-.6903,.7004;-1.2166,2.5084,-.325;-.2617,2.3548,-.22;-1.9805,.5954,1.68;-1.9086,1.3823,1.1167; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 697.8613130670 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 2.018e-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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5451,.2343,.2086;2.865,-.0561,.3231;.8444,-.0976,1.3724;1.3221,1.5798,-.1202;.9698,-.5915,-.9542;.7049,-1.5274,-.6765;.1521,-.2054,-1.4297;-1.3318,3.4528,-.4487;-3.3222,-1.7581,.1103;-1.0733,.4246,1.9589;-1.2345,.1988,-1.9816;-1.8471,-.3773,-1.4921;-.0399,-2.8165,-.1267;-.9548,-2.493,-.0046;-1.4117,1.0962,-1.6606;.2988,-2.9971,.7574;-2.4326,-1.4096,.0213;-2.3337,-.6903,.7004;-1.2166,2.5084,-.325;-.2617,2.3548,-.22;-1.9805,.5954,1.68;-1.9086,1.3823,1.1167; -781.69880713 697.86131307 -1479.56012020 -2474.04330622 994.48318602 -1558.65524327 776.95643614 2.00610378 46.000119042571 46.000119042571 92.000238085142 -49.222595483193 -4.187025755003 -53.409621238195 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0138 -681.7974 -681.2520 -531.5636 -531.3665 -531.1326 -531.0669 -530.8789 -530.7969 -192.3997 -35.7828 -34.6049 -34.2731 -31.8840 -31.3826 -31.1935 -30.9522 -30.7391 -30.5193 -17.8961 -17.5806 -17.4314 -17.1431 -16.9041 -16.6607 -16.5650 -16.0141 -15.3440 -15.1267 -13.9436 -13.5955 -13.3932 -13.1145 -13.0206 -12.7325 -12.5883 -12.3346 -12.1805 -11.8183 -11.5394 -11.4340 -11.1536 -11.0025 -10.7638 -10.6373 -10.5522 2.0947 2.9347 3.7073 4.5225 4.8771 5.9569 6.4735 6.7786 7.0721 7.5458 7.6805 8.3305 8.6405 8.8582 8.9924 10.2417 10.7606 13.0372 13.9490 15.0904 21.8053 22.4013 22.5747 22.7326 23.4331 23.6452 24.2282 24.4241 25.1508 25.2792 25.5046 25.7660 26.4672 26.6516 27.7021 28.0742 28.7158 28.7726 29.2720 29.6413 29.9186 30.3866 30.6453 31.0313 31.8274 32.0183 32.2950 32.5015 32.9929 33.0572 33.5137 33.9212 34.1554 34.6086 35.0900 35.6268 35.8101 36.2597 36.3926 36.7884 37.0970 37.5691 37.8760 40.0870 40.2074 41.2944 41.4770 45.1495 45.5075 45.6552 46.5141 47.2802 47.3756 47.4946 47.5615 47.6839 47.8285 47.8715 47.9165 48.0618 48.1193 48.3170 48.5800 48.7885 48.9652 49.2111 49.4218 50.2367 50.9213 51.4500 52.4542 52.6185 53.0034 53.4857 53.9971 54.8229 55.9173 58.9179 65.5279 66.1226 66.6075 66.8817 67.8273 68.4213 69.0934 69.5895 69.8392 71.8374 72.7547 73.0924 73.7256 74.0694 74.9028 78.2194 81.3262 88.1373 88.8064 89.8033 270.0478 686.6105 690.4093 690.8801 692.8554 694.4676 697.2764 890.0767 891.5850 899.6044 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.747955 -0.331111 -0.399382 -0.397671 -0.798925 0.510416 0.504443 0.441459 0.436631 0.453439 -0.873080 0.450226 -0.851642 0.459356 0.450628 0.440085 -0.887626 0.465539 -0.873979 0.473146 -0.869943 0.450036 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2520 9.3311 9.3994 9.3977 8.7989 0.4896 0.4956 0.5585 0.5634 0.5466 8.8731 0.5498 8.8516 0.5406 0.5494 0.5599 8.8876 0.5345 8.8740 0.5269 8.8699 0.5500 5.0000 9.0000 9.0000 9.0000 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 0.7480 -0.3311 -0.3994 -0.3977 -0.7989 0.5104 0.5044 0.4415 0.4366 0.4534 -0.8731 0.4502 -0.8516 0.4594 0.4506 0.4401 -0.8876 0.4655 -0.8740 0.4731 -0.8699 0.4500 3.5867 1.0895 1.0105 1.0155 1.8440 0.7628 0.7727 0.7891 0.7922 0.7987 1.6971 0.8144 1.7080 0.8079 0.8115 0.7898 1.6751 0.8092 1.6859 0.7892 1.6885 0.8120 3.5867 1.0895 1.0105 1.0155 1.8440 0.7628 0.7727 0.7891 0.7922 0.7987 1.6971 0.8144 1.7080 0.8079 0.8115 0.7898 1.6751 0.8092 1.6859 0.7892 1.6885 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0590 0.9097 0.8641 0.6872 0.1056 0.5623 0.5389 0.1984 0.2270 0.7861 0.7893 0.7405 0.7049 0.7139 0.1071 0.6820 0.7859 0.1223 0.6197 0.1858 0.6762 0.7167 0 1 0 2 0 3 0 4 3 19 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.009120782 -781.623979687820 -18.56060 16.28885 -2.27175 -2.95546 3.23529 0.27983 -3.02460 3.30092 0.27632 2.30554 5.86022 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5486,.2349,.2068;2.8679,-.058,.3237;.8459,-.093,1.3709;1.3271,1.5802,-.1237;.9699,-.5914,-.9528;.7041,-1.527,-.6731;.1523,-.2054,-1.4297;-1.3345,3.4524,-.4471;-3.3211,-1.76,.1096;-1.0736,.4248,1.9565;-1.2357,.1979,-1.9815;-1.8482,-.3774,-1.4911;-.0412,-2.8157,-.1255;-.9553,-2.4901,-.0057;-1.4106,1.0955,-1.658;.294,-2.9984,.7564;-2.4322,-1.4104,.0222;-2.3341,-.6899,.7004;-1.2168,2.5086,-.324;-.2619,2.3568,-.2172;-1.9813,.5934,1.6778;-1.9101,1.3799,1.1142; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 697.8122784369 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 2.019e-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 0.020 sec Total time needed 0.030 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5486,.2349,.2068;2.8679,-.058,.3237;.8459,-.093,1.3709;1.3271,1.5802,-.1237;.9699,-.5914,-.9528;.7041,-1.527,-.6731;.1523,-.2054,-1.4297;-1.3345,3.4524,-.4471;-3.3211,-1.76,.1096;-1.0736,.4248,1.9565;-1.2357,.1979,-1.9815;-1.8482,-.3774,-1.4911;-.0412,-2.8157,-.1255;-.9553,-2.4901,-.0057;-1.4106,1.0955,-1.658;.294,-2.9984,.7564;-2.4322,-1.4104,.0222;-2.3341,-.6899,.7004;-1.2168,2.5086,-.324;-.2619,2.3568,-.2172;-1.9813,.5934,1.6778;-1.9101,1.3799,1.1142; -781.69882116 697.81227844 -1479.51109960 -2473.94255779 994.43145819 -1558.66137476 776.96255359 2.00609588 46.000117950286 46.000117950286 92.000235900571 -49.223505330744 -4.187117089470 -53.410622420215 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0036 -681.7860 -681.2523 -531.5639 -531.3773 -531.1303 -531.0629 -530.8805 -530.8054 -192.3940 -35.7747 -34.5936 -34.2689 -31.8828 -31.3933 -31.2015 -30.9657 -30.7449 -30.5245 -17.8948 -17.5766 -17.4407 -17.1536 -16.9238 -16.6615 -16.5692 -16.0108 -15.3381 -15.1222 -13.9513 -13.5933 -13.3973 -13.1152 -13.0174 -12.7294 -12.5877 -12.3365 -12.1710 -11.8183 -11.5338 -11.4302 -11.1629 -11.0028 -10.7687 -10.6422 -10.5561 2.0943 2.9371 3.7240 4.5236 4.8750 5.9482 6.4708 6.7883 7.0752 7.5462 7.6892 8.3259 8.6483 8.8668 8.9819 10.2548 10.7708 13.0331 13.9551 15.0894 21.8051 22.4067 22.5686 22.7280 23.4263 23.6479 24.2214 24.4363 25.1500 25.2949 25.5024 25.7649 26.4683 26.6485 27.7026 28.0796 28.7177 28.7743 29.2783 29.6455 29.9232 30.3927 30.6609 31.0385 31.8280 32.0258 32.2983 32.5079 32.9993 33.0555 33.5136 33.9217 34.1487 34.5977 35.0887 35.6306 35.7997 36.2632 36.3888 36.7932 37.1025 37.5746 37.8801 40.0826 40.2174 41.3051 41.4570 45.1679 45.5175 45.6636 46.5189 47.2766 47.3685 47.4873 47.5528 47.6818 47.8247 47.8705 47.9058 48.0625 48.1203 48.3096 48.5802 48.7819 48.9647 49.2055 49.4028 50.2361 50.9224 51.4512 52.4446 52.6186 53.0074 53.4794 53.9807 54.8273 55.9337 58.9464 65.5102 66.1223 66.6085 66.9656 67.8474 68.3878 69.1162 69.5786 69.8609 71.8661 72.7579 73.1181 73.7157 74.0335 74.9599 78.1941 81.3440 88.1282 88.8258 89.7977 270.0574 686.6107 690.4026 690.8922 692.8689 694.4867 697.2698 890.0814 891.5859 899.6092 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.747962 -0.331350 -0.399714 -0.397800 -0.798730 0.510566 0.504345 0.441725 0.436710 0.453554 -0.872918 0.450096 -0.852152 0.459547 0.450519 0.440287 -0.887937 0.465785 -0.873861 0.473206 -0.869904 0.450067 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2520 9.3313 9.3997 9.3978 8.7987 0.4894 0.4957 0.5583 0.5633 0.5464 8.8729 0.5499 8.8522 0.5405 0.5495 0.5597 8.8879 0.5342 8.8739 0.5268 8.8699 0.5499 5.0000 9.0000 9.0000 9.0000 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 0.7480 -0.3313 -0.3997 -0.3978 -0.7987 0.5106 0.5043 0.4417 0.4367 0.4536 -0.8729 0.4501 -0.8522 0.4595 0.4505 0.4403 -0.8879 0.4658 -0.8739 0.4732 -0.8699 0.4501 3.5868 1.0894 1.0099 1.0152 1.8442 0.7626 0.7728 0.7889 0.7922 0.7987 1.6973 0.8145 1.7075 0.8079 0.8115 0.7895 1.6749 0.8089 1.6862 0.7891 1.6887 0.8119 3.5868 1.0894 1.0099 1.0152 1.8442 0.7626 0.7728 0.7889 0.7922 0.7987 1.6973 0.8145 1.7075 0.8079 0.8115 0.7895 1.6749 0.8089 1.6862 0.7891 1.6887 0.8119 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0588 0.9092 0.8645 0.6880 0.1051 0.5617 0.5388 0.1988 0.2270 0.7859 0.7892 0.7403 0.7050 0.7139 0.1072 0.6814 0.7857 0.1229 0.6189 0.1862 0.6767 0.7166 0 1 0 2 0 3 0 4 3 19 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.009121130 -781.624010637357 -18.58853 16.30901 -2.27952 -2.96063 3.24442 0.28379 -3.01302 3.29085 0.27783 2.31386 5.88136 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.553,.2362,.2041;2.8712,-.062,.324;.8474,-.0848,1.3691;1.3367,1.5814,-.13;.9708,-.5911,-.9508;.7036,-1.5264,-.6685;.1539,-.2056,-1.43;-1.3415,3.4507,-.4446;-3.3193,-1.7643,.1091;-1.0739,.4234,1.9512;-1.2357,.1982,-1.9805;-1.8477,-.378,-1.4907;-.0454,-2.8113,-.1234;-.9595,-2.485,-.0056;-1.4096,1.095,-1.6528;.2861,-3.0017,.7563;-2.4324,-1.4107,.0216;-2.3325,-.6926,.703;-1.2164,2.5083,-.3196;-.2607,2.3624,-.217;-1.9823,.5892,1.6734;-1.9126,1.3764,1.1106; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 697.8451434648 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 2.022e-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 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.553,.2362,.2041;2.8712,-.062,.324;.8474,-.0848,1.3691;1.3367,1.5814,-.13;.9708,-.5911,-.9508;.7036,-1.5264,-.6685;.1539,-.2056,-1.43;-1.3415,3.4507,-.4446;-3.3193,-1.7643,.1091;-1.0739,.4234,1.9512;-1.2357,.1982,-1.9805;-1.8477,-.378,-1.4907;-.0454,-2.8113,-.1234;-.9595,-2.485,-.0056;-1.4096,1.095,-1.6528;.2861,-3.0017,.7563;-2.4324,-1.4107,.0216;-2.3325,-.6926,.703;-1.2164,2.5083,-.3196;-.2607,2.3624,-.217;-1.9823,.5892,1.6734;-1.9126,1.3764,1.1106; -781.69885802 697.84514346 -1479.54400149 -2474.01957185 994.47557037 -1558.66341618 776.96455815 2.00609333 46.000116629982 46.000116629982 92.000233259964 -49.224057465633 -4.187256206640 -53.411313672273 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9874 -681.7695 -681.2431 -531.5605 -531.3889 -531.1257 -531.0459 -530.8811 -530.8112 -192.3801 -35.7569 -34.5737 -34.2556 -31.8784 -31.4064 -31.2068 -30.9682 -30.7469 -30.5236 -17.8896 -17.5702 -17.4503 -17.1659 -16.9369 -16.6597 -16.5712 -16.0026 -15.3256 -15.1084 -13.9600 -13.5881 -13.3945 -13.1103 -13.0118 -12.7217 -12.5785 -12.3313 -12.1544 -11.8118 -11.5223 -11.4189 -11.1738 -11.0014 -10.7656 -10.6437 -10.5559 2.0958 2.9373 3.7373 4.5301 4.8748 5.9385 6.4672 6.8048 7.0870 7.5526 7.7009 8.3265 8.6625 8.8807 8.9725 10.2726 10.7932 13.0311 13.9624 15.0939 21.8056 22.4098 22.5496 22.7253 23.4161 23.6529 24.2002 24.4532 25.1493 25.3104 25.4988 25.7665 26.4668 26.6440 27.7074 28.0848 28.7272 28.7800 29.2829 29.6598 29.9303 30.4029 30.6941 31.0445 31.8330 32.0508 32.3029 32.5110 33.0044 33.0599 33.5206 33.9229 34.1496 34.5867 35.0929 35.6420 35.7843 36.2657 36.3726 36.7986 37.1188 37.5815 37.8948 40.0859 40.2430 41.3208 41.4305 45.1924 45.5277 45.6766 46.5271 47.2752 47.3629 47.4856 47.5419 47.6840 47.8233 47.8771 47.8966 48.0643 48.1285 48.3116 48.5837 48.7789 48.9642 49.2031 49.3944 50.2399 50.9307 51.4584 52.4403 52.6221 53.0133 53.4635 53.9646 54.8308 55.9527 58.9998 65.5064 66.1263 66.6107 67.0600 67.8638 68.3158 69.1373 69.5703 69.8775 71.8863 72.7695 73.1439 73.6807 73.9972 75.0489 78.1892 81.3826 88.1227 88.8396 89.7977 270.0788 686.6118 690.3800 690.9194 692.8872 694.5213 697.2618 890.0837 891.5911 899.6147 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.747882 -0.331771 -0.400445 -0.397966 -0.798327 0.510954 0.504328 0.441970 0.436784 0.453734 -0.872952 0.450185 -0.852762 0.459710 0.450278 0.440274 -0.888408 0.466268 -0.873347 0.473324 -0.870102 0.450391 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2521 9.3318 9.4004 9.3980 8.7983 0.4890 0.4957 0.5580 0.5632 0.5463 8.8730 0.5498 8.8528 0.5403 0.5497 0.5597 8.8884 0.5337 8.8733 0.5267 8.8701 0.5496 5.0000 9.0000 9.0000 9.0000 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 0.7479 -0.3318 -0.4004 -0.3980 -0.7983 0.5110 0.5043 0.4420 0.4368 0.4537 -0.8730 0.4502 -0.8528 0.4597 0.4503 0.4403 -0.8884 0.4663 -0.8733 0.4733 -0.8701 0.4504 3.5871 1.0889 1.0088 1.0150 1.8448 0.7621 0.7728 0.7887 0.7922 0.7986 1.6973 0.8144 1.7068 0.8079 0.8117 0.7895 1.6747 0.8083 1.6869 0.7889 1.6889 0.8117 3.5871 1.0889 1.0088 1.0150 1.8448 0.7621 0.7728 0.7887 0.7922 0.7986 1.6973 0.8144 1.7068 0.8079 0.8117 0.7895 1.6747 0.8083 1.6869 0.7889 1.6889 0.8117 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0582 0.9079 0.8655 0.6894 0.1040 0.5608 0.5390 0.1991 0.2268 0.7856 0.7890 0.7399 0.7050 0.7140 0.1071 0.6801 0.7857 0.1243 0.6173 0.1871 0.6776 0.7162 0 1 0 2 0 3 0 4 3 19 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.009123455 -781.624026373829 -18.62967 16.33554 -2.29413 -2.97810 3.25954 0.28144 -2.99366 3.27276 0.27910 2.32811 5.91760 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5537,.2367,.2033;2.8716,-.0629,.3238;.8477,-.0828,1.3688;1.3392,1.5819,-.1319;.9711,-.5911,-.9505;.7032,-1.5262,-.6674;.1543,-.2055,-1.4294;-1.3436,3.4506,-.4438;-3.3191,-1.7666,.1084;-1.0719,.4212,1.9489;-1.2355,.1978,-1.9798;-1.8472,-.3785,-1.4896;-.0466,-2.8097,-.1227;-.9607,-2.4828,-.0049;-1.4092,1.0944,-1.652;.2847,-3.0027,.7571;-2.4321,-1.4125,.0231;-2.3363,-.6887,.6995;-1.2168,2.5083,-.3197;-.2611,2.3642,-.2146;-1.9808,.5874,1.6725;-1.9113,1.375,1.1101; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 697.8835813185 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 2.022e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.024 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5537,.2367,.2033;2.8716,-.0629,.3238;.8477,-.0828,1.3688;1.3392,1.5819,-.1319;.9711,-.5911,-.9505;.7032,-1.5262,-.6674;.1543,-.2055,-1.4294;-1.3436,3.4506,-.4438;-3.3191,-1.7666,.1084;-1.0719,.4212,1.9489;-1.2355,.1978,-1.9798;-1.8472,-.3785,-1.4896;-.0466,-2.8097,-.1227;-.9607,-2.4828,-.0049;-1.4092,1.0944,-1.652;.2847,-3.0027,.7571;-2.4321,-1.4125,.0231;-2.3363,-.6887,.6995;-1.2168,2.5083,-.3197;-.2611,2.3642,-.2146;-1.9808,.5874,1.6725;-1.9113,1.375,1.1101; -781.69888958 697.88358132 -1479.58247090 -2474.09915622 994.51668532 -1558.66276057 776.96387099 2.00609426 46.000117049164 46.000117049164 92.000234098328 -49.223966268622 -4.187287219573 -53.411253488195 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9824 -681.7661 -681.2396 -531.5575 -531.3965 -531.1263 -531.0472 -530.8823 -530.8158 -192.3767 -35.7526 -34.5696 -34.2517 -31.8774 -31.4117 -31.2075 -30.9644 -30.7484 -30.5234 -17.8876 -17.5688 -17.4538 -17.1673 -16.9363 -16.6604 -16.5735 -16.0003 -15.3233 -15.1043 -13.9626 -13.5880 -13.3979 -13.1097 -13.0070 -12.7197 -12.5759 -12.3318 -12.1505 -11.8097 -11.5200 -11.4161 -11.1795 -10.9996 -10.7629 -10.6474 -10.5573 2.0937 2.9348 3.7365 4.5326 4.8733 5.9325 6.4660 6.8104 7.0912 7.5522 7.7029 8.3279 8.6673 8.8871 8.9725 10.2770 10.7977 13.0315 13.9668 15.0957 21.8044 22.4107 22.5518 22.7210 23.4099 23.6516 24.1925 24.4592 25.1510 25.3093 25.4932 25.7648 26.4582 26.6437 27.7084 28.0837 28.7292 28.7793 29.2825 29.6606 29.9391 30.4063 30.7008 31.0559 31.8376 32.0573 32.2987 32.5162 33.0037 33.0616 33.5207 33.9224 34.1435 34.5879 35.0956 35.6439 35.7779 36.2608 36.3764 36.8008 37.1220 37.5839 37.8977 40.0931 40.2487 41.3395 41.4215 45.1983 45.5284 45.6780 46.5306 47.2732 47.3623 47.4858 47.5387 47.6843 47.8217 47.8800 47.8949 48.0680 48.1331 48.3019 48.5867 48.7759 48.9635 49.2052 49.3976 50.2462 50.9329 51.4629 52.4329 52.6219 53.0145 53.4633 53.9589 54.8322 55.9528 59.0147 65.5138 66.1290 66.6101 67.0845 67.8643 68.2863 69.1524 69.5724 69.8826 71.8886 72.7632 73.1450 73.6583 73.9926 75.0717 78.2020 81.3957 88.1260 88.8380 89.7991 270.0832 686.6094 690.3725 690.9300 692.8954 694.5322 697.2681 890.0832 891.5943 899.6171 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.747711 -0.331871 -0.400635 -0.397938 -0.798124 0.511075 0.504357 0.442095 0.436803 0.453959 -0.872815 0.449943 -0.853187 0.460026 0.450294 0.440302 -0.888591 0.466375 -0.873251 0.473344 -0.870167 0.450298 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2523 9.3319 9.4006 9.3979 8.7981 0.4889 0.4956 0.5579 0.5632 0.5460 8.8728 0.5501 8.8532 0.5400 0.5497 0.5597 8.8886 0.5336 8.8733 0.5267 8.8702 0.5497 5.0000 9.0000 9.0000 9.0000 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 0.7477 -0.3319 -0.4006 -0.3979 -0.7981 0.5111 0.5044 0.4421 0.4368 0.4540 -0.8728 0.4499 -0.8532 0.4600 0.4503 0.4403 -0.8886 0.4664 -0.8733 0.4733 -0.8702 0.4503 3.5874 1.0888 1.0086 1.0150 1.8451 0.7620 0.7728 0.7886 0.7922 0.7986 1.6973 0.8146 1.7064 0.8077 0.8117 0.7895 1.6745 0.8082 1.6871 0.7889 1.6889 0.8117 3.5874 1.0888 1.0086 1.0150 1.8451 0.7620 0.7728 0.7886 0.7922 0.7986 1.6973 0.8146 1.7064 0.8077 0.8117 0.7895 1.6745 0.8082 1.6871 0.7889 1.6889 0.8117 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.0581 0.9073 0.8659 0.6899 0.1036 0.5604 0.5391 0.1994 0.2267 0.7855 0.7890 0.7394 0.7051 0.7141 0.1072 0.6794 0.7857 0.1247 0.6167 0.1876 0.6779 0.7162 0 1 0 2 0 3 0 4 3 19 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.009125412 -781.624031274134 -18.64074 16.33990 -2.30084 -2.97979 3.26562 0.28583 -2.98905 3.26671 0.27766 2.33509 5.93533 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5531,.237,.2034;2.871,-.0625,.3241;.8472,-.0825,1.3691;1.3391,1.582,-.1323;.9714,-.5915,-.9505;.7027,-1.5261,-.6668;.1547,-.2056,-1.4285;-1.3447,3.4512,-.4437;-3.3199,-1.7667,.1094;-1.0705,.4184,1.947;-1.2345,.1979,-1.9798;-1.8468,-.3785,-1.4905;-.0481,-2.8086,-.1227;-.9619,-2.48,-.0037;-1.4087,1.0943,-1.6525;.2841,-3.0029,.7577;-2.4332,-1.4121,.0216;-2.3341,-.6916,.7013;-1.2173,2.5088,-.3201;-.2615,2.3656,-.2144;-1.9795,.5865,1.6716;-1.9094,1.3744,1.1095; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 697.9407104405 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 2.022e-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 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5531,.237,.2034;2.871,-.0625,.3241;.8472,-.0825,1.3691;1.3391,1.582,-.1323;.9714,-.5915,-.9505;.7027,-1.5261,-.6668;.1547,-.2056,-1.4285;-1.3447,3.4512,-.4437;-3.3199,-1.7667,.1094;-1.0705,.4184,1.947;-1.2345,.1979,-1.9798;-1.8468,-.3785,-1.4905;-.0481,-2.8086,-.1227;-.9619,-2.48,-.0037;-1.4087,1.0943,-1.6525;.2841,-3.0029,.7577;-2.4332,-1.4121,.0216;-2.3341,-.6916,.7013;-1.2173,2.5088,-.3201;-.2615,2.3656,-.2144;-1.9795,.5865,1.6716;-1.9094,1.3744,1.1095; -781.69893101 697.94071044 -1479.63964145 -2474.21293236 994.57329091 -1558.66079358 776.96186256 2.00609691 46.000117863954 46.000117863954 92.000235727908 -49.223648167683 -4.187293088269 -53.410941255951 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9830 -681.7699 -681.2384 -531.5565 -531.3983 -531.1289 -531.0543 -530.8788 -530.8162 -192.3776 -35.7542 -34.5721 -34.2517 -31.8789 -31.4118 -31.2072 -30.9595 -30.7470 -30.5217 -17.8871 -17.5699 -17.4532 -17.1682 -16.9295 -16.6619 -16.5727 -16.0014 -15.3252 -15.1046 -13.9625 -13.5901 -13.3974 -13.1101 -13.0088 -12.7205 -12.5757 -12.3315 -12.1525 -11.8085 -11.5217 -11.4168 -11.1798 -11.0014 -10.7632 -10.6461 -10.5565 2.0925 2.9312 3.7286 4.5339 4.8754 5.9318 6.4653 6.8119 7.0930 7.5538 7.7045 8.3291 8.6664 8.8841 8.9748 10.2753 10.7966 13.0323 13.9668 15.0965 21.8051 22.4083 22.5462 22.7225 23.4064 23.6521 24.1895 24.4599 25.1518 25.3050 25.4928 25.7673 26.4556 26.6429 27.7096 28.0808 28.7279 28.7785 29.2775 29.6579 29.9418 30.4059 30.7054 31.0495 31.8366 32.0590 32.3002 32.5123 33.0045 33.0618 33.5206 33.9207 34.1461 34.5893 35.0978 35.6437 35.7772 36.2681 36.3738 36.7990 37.1234 37.5816 37.8995 40.0986 40.2507 41.3388 41.4219 45.1924 45.5267 45.6769 46.5285 47.2724 47.3607 47.4863 47.5399 47.6851 47.8226 47.8792 47.8965 48.0647 48.1338 48.3087 48.5847 48.7780 48.9640 49.2100 49.4032 50.2485 50.9315 51.4645 52.4330 52.6225 53.0147 53.4565 53.9628 54.8345 55.9468 59.0150 65.5259 66.1382 66.6151 67.0810 67.8579 68.2731 69.1416 69.5775 69.8778 71.8830 72.7666 73.1420 73.6486 73.9892 75.0544 78.2205 81.3981 88.1302 88.8321 89.8005 270.0822 686.6086 690.3634 690.9377 692.9024 694.5338 697.2801 890.0808 891.5959 899.6164 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.747504 -0.331856 -0.400705 -0.397790 -0.798052 0.511053 0.504390 0.442105 0.436904 0.453977 -0.872887 0.450096 -0.853208 0.459957 0.450344 0.440209 -0.888529 0.466344 -0.873138 0.473290 -0.870351 0.450344 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2525 9.3319 9.4007 9.3978 8.7981 0.4889 0.4956 0.5579 0.5631 0.5460 8.8729 0.5499 8.8532 0.5400 0.5497 0.5598 8.8885 0.5337 8.8731 0.5267 8.8704 0.5497 5.0000 9.0000 9.0000 9.0000 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 0.7475 -0.3319 -0.4007 -0.3978 -0.7981 0.5111 0.5044 0.4421 0.4369 0.4540 -0.8729 0.4501 -0.8532 0.4600 0.4503 0.4402 -0.8885 0.4663 -0.8731 0.4733 -0.8704 0.4503 3.5877 1.0887 1.0086 1.0152 1.8451 0.7620 0.7727 0.7886 0.7921 0.7987 1.6972 0.8145 1.7063 0.8078 0.8116 0.7896 1.6747 0.8082 1.6872 0.7889 1.6888 0.8117 3.5877 1.0887 1.0086 1.0152 1.8451 0.7620 0.7727 0.7886 0.7921 0.7987 1.6972 0.8145 1.7063 0.8078 0.8116 0.7896 1.6747 0.8082 1.6872 0.7889 1.6888 0.8117 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.0581 0.9069 0.8663 0.6901 0.1034 0.5602 0.5392 0.1996 0.2266 0.7855 0.7889 0.7391 0.7051 0.7141 0.1070 0.6789 0.7858 0.1252 0.6166 0.1877 0.6781 0.7161 0 1 0 2 0 3 0 4 3 19 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.009127923 -781.624033979519 -18.63571 16.33626 -2.29945 -2.98378 3.26764 0.28386 -2.98534 3.26774 0.28240 2.33405 5.93268 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5531,.237,.2034;2.871,-.0625,.3241;.8472,-.0825,1.3691;1.3391,1.582,-.1323;.9714,-.5915,-.9505;.7027,-1.5261,-.6668;.1547,-.2056,-1.4285;-1.3447,3.4512,-.4437;-3.3199,-1.7667,.1094;-1.0705,.4184,1.947;-1.2345,.1979,-1.9798;-1.8468,-.3785,-1.4905;-.0481,-2.8086,-.1227;-.9619,-2.48,-.0037;-1.4087,1.0943,-1.6525;.2841,-3.0029,.7577;-2.4332,-1.4121,.0216;-2.3341,-.6916,.7013;-1.2173,2.5088,-.3201;-.2615,2.3656,-.2144;-1.9795,.5865,1.6716;-1.9094,1.3744,1.1095; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 697.9407104405 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 2.022e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:1.5531,.237,.2034;2.871,-.0625,.3241;.8472,-.0825,1.3691;1.3391,1.582,-.1323;.9714,-.5915,-.9505;.7027,-1.5261,-.6668;.1547,-.2056,-1.4285;-1.3447,3.4512,-.4437;-3.3199,-1.7667,.1094;-1.0705,.4184,1.947;-1.2345,.1979,-1.9798;-1.8468,-.3785,-1.4905;-.0481,-2.8086,-.1227;-.9619,-2.48,-.0037;-1.4087,1.0943,-1.6525;.2841,-3.0029,.7577;-2.4332,-1.4121,.0216;-2.3341,-.6916,.7013;-1.2173,2.5088,-.3201;-.2615,2.3656,-.2144;-1.9795,.5865,1.6716;-1.9094,1.3744,1.1095; -781.69891853 697.94071044 -1479.63962897 -2474.21235087 994.57272190 -1558.66002466 776.96110612 2.00609788 46.000117866073 46.000117866073 92.000235732145 -49.223625696986 -4.187292258024 -53.410917955010 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 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