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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0556,-.574,-.2565;.4196,.41,-1.2105;1.1431,-1.4083,-.0399;-.3954,.0111,.8932;-1.0829,-1.3699,-.8444;-2.0021,-1.5403,-.209;1.7135,1.2334,-.9088;4.4965,-.5488,.4755;2.6842,4.5896,.346;-5.3634,.0949,-.7942;2.5791,1.6225,-.598;2.4316,2.4838,-.0755;-3.0165,-1.7264,.5229;-3.8665,-1.292,.2312;3.0808,.9067,-.0401;-2.8405,-1.4526,1.4299;2.221,3.8012,.6432;2.1241,3.8665,1.5971;3.6676,-.1621,.7738;3.0261,-.8816,.8396;-5.2712,-.6055,-.1439;-6.0665,-1.1413,-.1983;-.8263,-2.1486,-1.3512; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.1957653310 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 1.902e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.016 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0556,-.574,-.2565;.4196,.41,-1.2105;1.1431,-1.4083,-.0399;-.3954,.0111,.8932;-1.0829,-1.3699,-.8444;-2.0021,-1.5403,-.209;1.7135,1.2334,-.9088;4.4965,-.5488,.4755;2.6842,4.5896,.346;-5.3634,.0949,-.7942;2.5791,1.6225,-.598;2.4316,2.4838,-.0755;-3.0165,-1.7264,.5229;-3.8665,-1.292,.2312;3.0808,.9067,-.0401;-2.8405,-1.4526,1.4299;2.221,3.8012,.6432;2.1241,3.8665,1.5971;3.6676,-.1621,.7738;3.0261,-.8816,.8396;-5.2712,-.6055,-.1439;-6.0665,-1.1413,-.1983;-.8263,-2.1486,-1.3512; -782.04819267 643.19576533 -1425.24395800 -2352.54868819 927.30473019 -1559.38901493 777.34082226 2.00605574 45.999995100465 45.999995100465 91.999990200931 -49.271529655821 -4.187223410627 -53.458753066448 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4212 -685.0934 -684.8390 -535.7474 -534.9987 -534.9897 -534.8956 -534.7809 -534.4276 -195.7986 -39.2129 -37.9680 -37.7734 -36.1975 -35.4032 -34.9667 -34.7625 -34.6218 -34.2447 -21.9517 -21.7299 -21.4637 -21.0909 -20.8190 -20.7138 -20.6394 -20.2735 -19.5471 -18.8550 -18.4962 -17.6731 -17.2944 -16.6592 -16.4540 -16.3483 -16.2358 -15.9288 -15.6517 -15.5109 -15.3165 -14.9155 -14.7880 -14.7257 -14.6165 -14.5451 -14.2098 -0.7397 -0.4437 -0.1849 0.2913 0.9381 1.7952 1.8996 2.1726 2.2794 3.8923 4.3593 4.6591 4.8677 5.6303 6.0430 6.2573 7.1728 8.1630 9.0925 10.4127 11.6411 17.1178 17.6042 18.3775 18.6845 19.0708 19.2858 19.8872 20.2324 21.1025 21.3289 21.8122 21.9011 22.2597 22.5536 22.7092 23.1290 23.4094 23.6944 24.3895 25.3003 25.6782 26.7343 27.0048 27.4797 27.6341 28.0595 28.1884 28.5341 28.6648 28.9381 29.2043 29.4030 29.9846 30.2883 30.6502 31.0341 31.2122 31.7287 32.1078 32.5680 32.8593 33.4677 34.1907 34.9223 35.7541 36.3033 36.9821 39.4455 41.7752 41.9402 42.0738 42.6219 43.2466 43.6619 43.8952 43.9310 43.9619 44.0388 44.1762 44.4097 44.5601 44.7090 44.8303 45.2774 45.4655 45.7385 45.7490 45.9309 46.5500 46.8724 47.1867 48.1316 48.6433 48.8452 49.4939 49.8837 52.3324 56.4866 60.6598 61.1911 61.5863 61.6184 62.8379 64.5531 65.0601 66.6361 68.0147 68.5016 68.6385 69.6199 70.0453 72.5833 74.3724 75.4027 77.3047 78.6234 84.4764 85.4525 85.7941 266.9406 683.6018 683.7865 687.0602 689.2482 693.2702 693.8890 886.7454 887.4427 895.6636 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.757012 -0.395921 -0.382755 -0.356055 -0.761454 0.547717 0.531022 0.468606 0.471180 0.460249 -0.875949 0.515717 -0.870035 0.499573 0.512455 0.473266 -0.829432 0.470000 -0.836157 0.481424 -0.830158 0.462173 0.487522 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2430 9.3959 9.3828 9.3561 8.7615 0.4523 0.4690 0.5314 0.5288 0.5398 8.8759 0.4843 8.8700 0.5004 0.4875 0.5267 8.8294 0.5300 8.8362 0.5186 8.8302 0.5378 0.5125 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 1.0000 0.7570 -0.3959 -0.3828 -0.3561 -0.7615 0.5477 0.5310 0.4686 0.4712 0.4602 -0.8759 0.5157 -0.8700 0.4996 0.5125 0.4733 -0.8294 0.4700 -0.8362 0.4814 -0.8302 0.4622 0.4875 3.5705 1.0201 1.0301 1.0570 1.8835 0.7033 0.7422 0.7651 0.7621 0.7714 1.7258 0.7599 1.7095 0.7758 0.7618 0.7633 1.7364 0.7633 1.7428 0.7692 1.7229 0.7696 0.7481 3.5705 1.0201 1.0301 1.0570 1.8835 0.7033 0.7422 0.7651 0.7621 0.7714 1.7258 0.7599 1.7095 0.7758 0.7618 0.7633 1.7364 0.7633 1.7428 0.7692 1.7229 0.7696 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8238 0.9438 1.0161 0.7194 0.1555 0.3897 0.7349 0.3064 0.5799 0.7629 0.7600 0.7701 0.5531 0.5230 0.2027 0.5986 0.7556 0.1730 0.2354 0.7612 0.7195 0.7685 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007165352 -781.984151389563 -2.80041 2.43460 -0.36581 5.07578 -4.07235 1.00343 1.91533 -1.69337 0.22196 1.09085 2.77272 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0552,-.5723,-.2542;.4201,.4124,-1.2065;1.1415,-1.4078,-.0388;-.3947,.0121,.8954;-1.0844,-1.3661,-.8438;-2.0029,-1.5393,-.2081;1.7154,1.2338,-.9101;4.4965,-.5499,.4749;2.6815,4.5877,.3469;-5.3617,.0935,-.7956;2.5812,1.6219,-.6004;2.4338,2.483,-.0777;-3.0169,-1.7266,.5237;-3.8662,-1.2915,.2318;3.0825,.9058,-.0422;-2.8419,-1.4541,1.4311;2.2184,3.7988,.642;2.1219,3.8613,1.5959;3.6686,-.1615,.7737;3.0263,-.88,.8407;-5.2703,-.6065,-.1448;-6.0653,-1.1426,-.1996;-.8269,-2.144,-1.3521; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.3087073082 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 1.901e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.028 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0552,-.5723,-.2542;.4201,.4124,-1.2065;1.1415,-1.4078,-.0388;-.3947,.0121,.8954;-1.0844,-1.3661,-.8438;-2.0029,-1.5393,-.2081;1.7154,1.2338,-.9101;4.4965,-.5499,.4749;2.6815,4.5877,.3469;-5.3617,.0935,-.7956;2.5812,1.6219,-.6004;2.4338,2.483,-.0777;-3.0169,-1.7266,.5237;-3.8662,-1.2915,.2318;3.0825,.9058,-.0422;-2.8419,-1.4541,1.4311;2.2184,3.7988,.642;2.1219,3.8613,1.5959;3.6686,-.1615,.7737;3.0263,-.88,.8407;-5.2703,-.6065,-.1448;-6.0653,-1.1426,-.1996;-.8269,-2.144,-1.3521; -782.04820403 643.30870731 -1425.35691134 -2352.76997221 927.41306088 -1559.39519502 777.34699099 2.00604777 45.999995672043 45.999995672043 91.999991344086 -49.272237303216 -4.187314935649 -53.459552238865 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4207 -685.0930 -684.8377 -535.7434 -534.9989 -534.9903 -534.8996 -534.7781 -534.4290 -195.7931 -39.2178 -37.9705 -37.7760 -36.1993 -35.4028 -34.9718 -34.7669 -34.6219 -34.2450 -21.9521 -21.7319 -21.4609 -21.0873 -20.8239 -20.7161 -20.6419 -20.2761 -19.5489 -18.8579 -18.4991 -17.6763 -17.2966 -16.6615 -16.4555 -16.3498 -16.2379 -15.9288 -15.6515 -15.5104 -15.3166 -14.9152 -14.7910 -14.7269 -14.6186 -14.5436 -14.2111 -0.7391 -0.4432 -0.1860 0.2901 0.9383 1.7969 1.9044 2.1719 2.2786 3.8967 4.3620 4.6629 4.8722 5.6329 6.0450 6.2633 7.1758 8.1600 9.1028 10.4205 11.6561 17.1103 17.6083 18.3762 18.6815 19.0717 19.2848 19.8854 20.2271 21.1016 21.3297 21.8138 21.9033 22.2607 22.5540 22.7092 23.1279 23.4089 23.6955 24.3929 25.2985 25.6761 26.7319 27.0057 27.4800 27.6321 28.0565 28.1905 28.5281 28.6659 28.9348 29.2027 29.3990 29.9847 30.2870 30.6498 31.0352 31.2124 31.7336 32.1101 32.5691 32.8574 33.4746 34.1953 34.9182 35.7518 36.3105 36.9887 39.4543 41.7793 41.9586 42.0850 42.6193 43.2563 43.6629 43.8922 43.9281 43.9588 44.0340 44.1691 44.4091 44.5581 44.7101 44.8298 45.2782 45.4811 45.7410 45.7619 45.9319 46.5431 46.8745 47.1865 48.1352 48.6470 48.8521 49.4973 49.8863 52.3350 56.4879 60.6860 61.1997 61.5843 61.6183 62.8547 64.5654 65.0724 66.6402 68.0270 68.5024 68.6373 69.6191 70.0351 72.6099 74.4016 75.4304 77.3137 78.6360 84.4851 85.4668 85.8189 266.9564 683.6050 683.7875 687.0650 689.2585 693.2758 693.8927 886.7613 887.4603 895.6761 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.756134 -0.395689 -0.382542 -0.355440 -0.761602 0.547675 0.530886 0.468635 0.471170 0.460277 -0.875835 0.515608 -0.870028 0.499567 0.512395 0.473237 -0.829290 0.469976 -0.836053 0.481404 -0.830170 0.462224 0.487461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2439 9.3957 9.3825 9.3554 8.7616 0.4523 0.4691 0.5314 0.5288 0.5397 8.8758 0.4844 8.8700 0.5004 0.4876 0.5268 8.8293 0.5300 8.8361 0.5186 8.8302 0.5378 0.5125 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 1.0000 0.7561 -0.3957 -0.3825 -0.3554 -0.7616 0.5477 0.5309 0.4686 0.4712 0.4603 -0.8758 0.5156 -0.8700 0.4996 0.5124 0.4732 -0.8293 0.4700 -0.8361 0.4814 -0.8302 0.4622 0.4875 3.5716 1.0202 1.0303 1.0577 1.8833 0.7033 0.7423 0.7651 0.7621 0.7714 1.7259 0.7600 1.7094 0.7758 0.7618 0.7633 1.7366 0.7633 1.7429 0.7692 1.7229 0.7696 0.7482 3.5716 1.0202 1.0303 1.0577 1.8833 0.7033 0.7423 0.7651 0.7621 0.7714 1.7259 0.7600 1.7094 0.7758 0.7618 0.7633 1.7366 0.7633 1.7429 0.7692 1.7229 0.7696 0.7482 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8241 0.9441 1.0170 0.7190 0.1554 0.3898 0.7349 0.3064 0.5802 0.7629 0.7601 0.7700 0.5531 0.5230 0.2029 0.5985 0.7557 0.1731 0.2355 0.7612 0.7196 0.7685 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007166950 -781.984166772180 -2.79739 2.43330 -0.36410 5.06109 -4.06200 0.99909 1.89591 -1.67617 0.21974 1.08583 2.75997 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0549,-.5675,-.25;.4217,.4166,-1.2014;1.1384,-1.4064,-.0363;-.3934,.0159,.9;-1.0871,-1.3574,-.842;-2.0043,-1.5338,-.2054;1.7205,1.2329,-.914;4.4966,-.5531,.4735;2.6751,4.5848,.3493;-5.3577,.0909,-.7985;2.5868,1.6207,-.6056;2.4367,2.4815,-.0828;-3.0171,-1.7278,.526;-3.8674,-1.2949,.2332;3.0868,.9055,-.0451;-2.8452,-1.4571,1.4345;2.2135,3.7934,.6397;2.1164,3.8501,1.594;3.6704,-.1613,.7727;3.0264,-.878,.8429;-5.2686,-.6083,-.1465;-6.0631,-1.1449,-.2033;-.8288,-2.1336,-1.3527; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.4404194801 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 1.898e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.019 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0549,-.5675,-.25;.4217,.4166,-1.2014;1.1384,-1.4064,-.0363;-.3934,.0159,.9;-1.0871,-1.3574,-.842;-2.0043,-1.5338,-.2054;1.7205,1.2329,-.914;4.4966,-.5531,.4735;2.6751,4.5848,.3493;-5.3577,.0909,-.7985;2.5868,1.6207,-.6056;2.4367,2.4815,-.0828;-3.0171,-1.7278,.526;-3.8674,-1.2949,.2332;3.0868,.9055,-.0451;-2.8452,-1.4571,1.4345;2.2135,3.7934,.6397;2.1164,3.8501,1.594;3.6704,-.1613,.7727;3.0264,-.878,.8429;-5.2686,-.6083,-.1465;-6.0631,-1.1449,-.2033;-.8288,-2.1336,-1.3527; -782.04820118 643.44041948 -1425.48862066 -2353.02813335 927.53951269 -1559.39981843 777.35161725 2.00604178 45.999997658370 45.999997658370 91.999995316739 -49.272679914680 -4.187381395534 -53.460061310214 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4230 -685.0936 -684.8401 -535.7424 -534.9951 -534.9939 -534.9044 -534.7772 -534.4325 -195.7901 -39.2239 -37.9759 -37.7812 -36.2013 -35.4002 -34.9760 -34.7706 -34.6216 -34.2456 -21.9479 -21.7339 -21.4558 -21.0798 -20.8286 -20.7180 -20.6440 -20.2815 -19.5497 -18.8621 -18.5040 -17.6833 -17.2997 -16.6640 -16.4579 -16.3532 -16.2417 -15.9305 -15.6537 -15.5078 -15.3196 -14.9178 -14.7946 -14.7282 -14.6206 -14.5402 -14.2148 -0.7417 -0.4447 -0.1891 0.2908 0.9386 1.7950 1.9077 2.1693 2.2757 3.9044 4.3632 4.6641 4.8740 5.6274 6.0468 6.2626 7.1838 8.1489 9.1129 10.4314 11.6668 17.0981 17.6178 18.3704 18.6784 19.0783 19.2843 19.8805 20.2285 21.0965 21.3274 21.8147 21.9013 22.2565 22.5559 22.7095 23.1235 23.4027 23.6988 24.3986 25.2951 25.6751 26.7277 27.0085 27.4814 27.6310 28.0559 28.1950 28.5187 28.6675 28.9282 29.1991 29.3952 29.9918 30.2847 30.6437 31.0362 31.2085 31.7375 32.1073 32.5661 32.8553 33.4758 34.1897 34.9060 35.7529 36.3238 36.9942 39.4623 41.7867 41.9655 42.0876 42.6132 43.2617 43.6638 43.8887 43.9247 43.9560 44.0290 44.1613 44.4092 44.5529 44.7088 44.8265 45.2773 45.4849 45.7420 45.7693 45.9327 46.5277 46.8809 47.1871 48.1404 48.6509 48.8566 49.5005 49.8893 52.3289 56.4655 60.7253 61.2021 61.5763 61.6161 62.8798 64.5763 65.0861 66.6415 68.0286 68.4974 68.6348 69.6107 70.0163 72.6324 74.4427 75.4620 77.3198 78.6382 84.4970 85.4825 85.8326 266.9647 683.6063 683.7892 687.0672 689.2666 693.2807 693.9020 886.7753 887.4739 895.6896 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.755474 -0.395449 -0.382319 -0.354722 -0.761955 0.547604 0.530640 0.468707 0.471240 0.460360 -0.875590 0.515427 -0.870105 0.499526 0.512299 0.473216 -0.829174 0.469968 -0.836003 0.481391 -0.830128 0.462251 0.487340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2445 9.3954 9.3823 9.3547 8.7620 0.4524 0.4694 0.5313 0.5288 0.5396 8.8756 0.4846 8.8701 0.5005 0.4877 0.5268 8.8292 0.5300 8.8360 0.5186 8.8301 0.5377 0.5127 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 1.0000 0.7555 -0.3954 -0.3823 -0.3547 -0.7620 0.5476 0.5306 0.4687 0.4712 0.4604 -0.8756 0.5154 -0.8701 0.4995 0.5123 0.4732 -0.8292 0.4700 -0.8360 0.4814 -0.8301 0.4623 0.4873 3.5724 1.0203 1.0305 1.0586 1.8827 0.7034 0.7426 0.7650 0.7620 0.7713 1.7263 0.7601 1.7092 0.7758 0.7618 0.7633 1.7369 0.7633 1.7430 0.7691 1.7231 0.7695 0.7483 3.5724 1.0203 1.0305 1.0586 1.8827 0.7034 0.7426 0.7650 0.7620 0.7713 1.7263 0.7601 1.7092 0.7758 0.7618 0.7633 1.7369 0.7633 1.7430 0.7691 1.7231 0.7695 0.7483 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8244 0.9445 1.0181 0.7183 0.1553 0.3898 0.7351 0.3064 0.5806 0.7629 0.7600 0.7699 0.5531 0.5231 0.2031 0.5983 0.7558 0.1733 0.2354 0.7612 0.7198 0.7684 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007169498 -781.984178281704 -2.79832 2.43202 -0.36629 5.02585 -4.03466 0.99120 1.86325 -1.64604 0.21722 1.07881 2.74211 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0541,-.5618,-.2468;.4224,.4219,-1.1983;1.1365,-1.4025,-.0345;-.3927,.0208,.904;-1.0897,-1.3497,-.8397;-2.0042,-1.5327,-.2011;1.725,1.2324,-.9171;4.497,-.5567,.4736;2.6674,4.5822,.3524;-5.3551,.0877,-.8019;2.593,1.6193,-.6112;2.4422,2.4794,-.087;-3.0178,-1.728,.5292;-3.8667,-1.2922,.2363;3.092,.9034,-.0506;-2.847,-1.4609,1.439;2.2083,3.7874,.638;2.1092,3.8389,1.5925;3.6719,-.1619,.7719;3.0262,-.8769,.8444;-5.2679,-.6108,-.149;-6.0618,-1.1482,-.2082;-.8307,-2.1233,-1.3536; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.5071686185 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 1.897e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.033 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0541,-.5618,-.2468;.4224,.4219,-1.1983;1.1365,-1.4025,-.0345;-.3927,.0208,.904;-1.0897,-1.3497,-.8397;-2.0042,-1.5327,-.2011;1.725,1.2324,-.9171;4.497,-.5567,.4736;2.6674,4.5822,.3524;-5.3551,.0877,-.8019;2.593,1.6193,-.6112;2.4422,2.4794,-.087;-3.0178,-1.728,.5292;-3.8667,-1.2922,.2363;3.092,.9034,-.0506;-2.847,-1.4609,1.439;2.2083,3.7874,.638;2.1092,3.8389,1.5925;3.6719,-.1619,.7719;3.0262,-.8769,.8444;-5.2679,-.6108,-.149;-6.0618,-1.1482,-.2082;-.8307,-2.1233,-1.3536; -782.04818236 643.50716862 -1425.55535098 -2353.15693526 927.60158428 -1559.39769309 777.34951072 2.00604448 45.999999465326 45.999999465326 91.999998930651 -49.272361176627 -4.187356997770 -53.459718174397 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4295 -685.0973 -684.8436 -535.7372 -534.9962 -534.9921 -534.9068 -534.7746 -534.4350 -195.7943 -39.2273 -37.9804 -37.7840 -36.1989 -35.3987 -34.9774 -34.7718 -34.6218 -34.2454 -21.9407 -21.7321 -21.4498 -21.0740 -20.8299 -20.7180 -20.6455 -20.2839 -19.5515 -18.8646 -18.5066 -17.6890 -17.3005 -16.6646 -16.4595 -16.3558 -16.2442 -15.9302 -15.6564 -15.5086 -15.3225 -14.9213 -14.7965 -14.7297 -14.6213 -14.5393 -14.2160 -0.7445 -0.4457 -0.1908 0.2908 0.9373 1.7924 1.9081 2.1686 2.2733 3.9058 4.3580 4.6612 4.8707 5.6231 6.0452 6.2629 7.1805 8.1362 9.1104 10.4301 11.6629 17.0922 17.6333 18.3639 18.6767 19.0843 19.2825 19.8734 20.2198 21.0915 21.3240 21.8161 21.9014 22.2558 22.5549 22.7102 23.1239 23.4008 23.6967 24.4060 25.2905 25.6763 26.7305 27.0129 27.4800 27.6298 28.0555 28.2041 28.5097 28.6703 28.9235 29.1905 29.3895 29.9970 30.2822 30.6411 31.0322 31.2018 31.7373 32.0997 32.5666 32.8497 33.4735 34.1846 34.8983 35.7479 36.3304 37.0044 39.4654 41.7861 41.9627 42.0824 42.6094 43.2584 43.6683 43.8862 43.9218 43.9543 44.0243 44.1568 44.4053 44.5515 44.7099 44.8222 45.2775 45.4756 45.7406 45.7662 45.9331 46.5080 46.8697 47.1748 48.1368 48.6552 48.8589 49.4973 49.8895 52.3145 56.4391 60.7538 61.2010 61.5727 61.6153 62.8820 64.5831 65.0880 66.6299 68.0245 68.4931 68.6326 69.5996 69.9970 72.6326 74.4685 75.4662 77.3137 78.6306 84.4845 85.4894 85.8238 266.9496 683.6084 683.7866 687.0689 689.2758 693.2857 693.9053 886.7741 887.4718 895.6844 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.755710 -0.395561 -0.382364 -0.354437 -0.762021 0.547451 0.530474 0.468700 0.471280 0.460378 -0.875244 0.515201 -0.870058 0.499561 0.512094 0.473125 -0.829031 0.469958 -0.835941 0.481355 -0.830161 0.462367 0.487164 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2443 9.3956 9.3824 9.3544 8.7620 0.4525 0.4695 0.5313 0.5287 0.5396 8.8752 0.4848 8.8701 0.5004 0.4879 0.5269 8.8290 0.5300 8.8359 0.5186 8.8302 0.5376 0.5128 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 1.0000 0.7557 -0.3956 -0.3824 -0.3544 -0.7620 0.5475 0.5305 0.4687 0.4713 0.4604 -0.8752 0.5152 -0.8701 0.4996 0.5121 0.4731 -0.8290 0.4700 -0.8359 0.4814 -0.8302 0.4624 0.4872 3.5720 1.0201 1.0305 1.0591 1.8826 0.7036 0.7426 0.7650 0.7620 0.7713 1.7269 0.7603 1.7092 0.7756 0.7620 0.7634 1.7371 0.7633 1.7430 0.7691 1.7230 0.7695 0.7484 3.5720 1.0201 1.0305 1.0591 1.8826 0.7036 0.7426 0.7650 0.7620 0.7713 1.7269 0.7603 1.7092 0.7756 0.7620 0.7634 1.7371 0.7633 1.7430 0.7691 1.7230 0.7695 0.7484 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8241 0.9445 1.0186 0.7178 0.1553 0.3900 0.7353 0.3064 0.5808 0.7629 0.7600 0.7699 0.5531 0.5234 0.2034 0.5981 0.7559 0.1733 0.2354 0.7612 0.7199 0.7683 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007171095 -781.984180647646 -2.79488 2.42899 -0.36589 4.97913 -3.99852 0.98061 1.84032 -1.62370 0.21662 1.06883 2.71674 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 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0541,-.5618,-.2468;.4224,.4219,-1.1983;1.1365,-1.4025,-.0345;-.3927,.0208,.904;-1.0897,-1.3497,-.8397;-2.0042,-1.5327,-.2011;1.725,1.2324,-.9171;4.497,-.5567,.4736;2.6674,4.5822,.3524;-5.3551,.0877,-.8019;2.593,1.6193,-.6112;2.4422,2.4794,-.087;-3.0178,-1.728,.5292;-3.8667,-1.2922,.2363;3.092,.9034,-.0506;-2.847,-1.4609,1.439;2.2083,3.7874,.638;2.1092,3.8389,1.5925;3.6719,-.1619,.7719;3.0262,-.8769,.8444;-5.2679,-.6108,-.149;-6.0618,-1.1482,-.2082;-.8307,-2.1233,-1.3536; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 643.5071686185 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 1.897e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.023 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.0541,-.5618,-.2468;.4224,.4219,-1.1983;1.1365,-1.4025,-.0345;-.3927,.0208,.904;-1.0897,-1.3497,-.8397;-2.0042,-1.5327,-.2011;1.725,1.2324,-.9171;4.497,-.5567,.4736;2.6674,4.5822,.3524;-5.3551,.0877,-.8019;2.593,1.6193,-.6112;2.4422,2.4794,-.087;-3.0178,-1.728,.5292;-3.8667,-1.2922,.2363;3.092,.9034,-.0506;-2.847,-1.4609,1.439;2.2083,3.7874,.638;2.1092,3.8389,1.5925;3.6719,-.1619,.7719;3.0262,-.8769,.8444;-5.2679,-.6108,-.149;-6.0618,-1.1482,-.2082;-.8307,-2.1233,-1.3536; -782.04819605 643.50716862 -1425.55536467 -2353.15788468 927.60252001 -1559.39859806 777.35040201 2.00604334 45.999999465007 45.999999465007 91.999998930013 -49.272386842006 -4.187357984400 -53.459744826406 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 -685.4278 -685.0958 -684.8436 -535.7431 -534.9976 -534.9969 -534.9072 -534.7773 -534.4330 -195.7948 -39.2270 -37.9799 -37.7839 -36.2007 -35.4000 -34.9777 -34.7721 -34.6224 -34.2455 -21.9419 -21.7333 -21.4509 -21.0750 -20.8303 -20.7187 -20.6456 -20.2833 -19.5516 -18.8644 -18.5065 -17.6896 -17.3009 -16.6650 -16.4597 -16.3558 -16.2441 -15.9314 -15.6563 -15.5091 -15.3224 -14.9210 -14.7970 -14.7303 -14.6218 -14.5404 -14.2154 -0.7447 -0.4458 -0.1909 0.2906 0.9371 1.7923 1.9079 2.1688 2.2733 3.9056 4.3576 4.6608 4.8707 5.6228 6.0443 6.2624 7.1800 8.1355 9.1103 10.4299 11.6628 17.0917 17.6328 18.3634 18.6760 19.0840 19.2825 19.8732 20.2195 21.0912 21.3239 21.8158 21.9012 22.2555 22.5545 22.7100 23.1239 23.4007 23.6965 24.4055 25.2901 25.6756 26.7303 27.0126 27.4796 27.6298 28.0550 28.2040 28.5095 28.6701 28.9234 29.1905 29.3891 29.9968 30.2823 30.6410 31.0320 31.2019 31.7372 32.0993 32.5665 32.8496 33.4735 34.1846 34.8980 35.7473 36.3302 37.0044 39.4652 41.7856 41.9625 42.0822 42.6079 43.2578 43.6679 43.8857 43.9214 43.9539 44.0241 44.1564 44.4051 44.5520 44.7100 44.8224 45.2773 45.4752 45.7405 45.7658 45.9327 46.5068 46.8688 47.1740 48.1361 48.6548 48.8585 49.4970 49.8891 52.3143 56.4383 60.7533 61.2007 61.5727 61.6158 62.8817 64.5826 65.0875 66.6296 68.0242 68.4930 68.6330 69.5987 69.9961 72.6322 74.4674 75.4652 77.3128 78.6296 84.4846 85.4894 85.8237 266.9492 683.6067 683.7870 687.0681 689.2737 693.2815 693.9022 886.7756 887.4724 895.6853 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.755699 -0.395537 -0.382345 -0.354432 -0.762090 0.547466 0.530495 0.468701 0.471286 0.460367 -0.875323 0.515223 -0.870089 0.499569 0.512115 0.473140 -0.829045 0.469967 -0.835941 0.481358 -0.830132 0.462356 0.487192 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2443 9.3955 9.3823 9.3544 8.7621 0.4525 0.4695 0.5313 0.5287 0.5396 8.8753 0.4848 8.8701 0.5004 0.4879 0.5269 8.8290 0.5300 8.8359 0.5186 8.8301 0.5376 0.5128 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 1.0000 0.7557 -0.3955 -0.3823 -0.3544 -0.7621 0.5475 0.5305 0.4687 0.4713 0.4604 -0.8753 0.5152 -0.8701 0.4996 0.5121 0.4731 -0.8290 0.4700 -0.8359 0.4814 -0.8301 0.4624 0.4872 3.5721 1.0201 1.0305 1.0591 1.8826 0.7035 0.7426 0.7650 0.7620 0.7713 1.7268 0.7603 1.7091 0.7756 0.7620 0.7633 1.7371 0.7633 1.7430 0.7691 1.7230 0.7695 0.7484 3.5721 1.0201 1.0305 1.0591 1.8826 0.7035 0.7426 0.7650 0.7620 0.7713 1.7268 0.7603 1.7091 0.7756 0.7620 0.7633 1.7371 0.7633 1.7430 0.7691 1.7230 0.7695 0.7484 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8242 0.9445 1.0186 0.7178 0.1553 0.3900 0.7353 0.3064 0.5807 0.7629 0.7599 0.7699 0.5531 0.5234 0.2034 0.5981 0.7559 0.1733 0.2354 0.7612 0.7199 0.7683 0 1 0 2 0 3 0 4 1 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007171095 -781.984194339309 -2.79488 2.42902 -0.36586 4.97913 -3.99856 0.98058 1.84032 -1.62362 0.21670 1.06880 2.71668