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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5652,.1734,.33;.0687,1.4878,.1538;-.2581,-.4971,1.2302;.6323,-.4919,-.8695;1.9547,.2791,.8705;-1.4023,1.6361,-.4448;2.6474,-.6614,.8343;2.2784,-1.9866,-2.102;-4.1037,4.0689,-.6284;-3.0821,-1.4392,-.3961;3.3596,-1.6372,.6938;3.1595,-2.3607,1.2965;-2.3523,1.5149,-.7133;-2.9348,2.2854,-.388;3.2914,-1.9823,-.2545;-2.6629,.5883,-.3591;-3.7601,3.4704,.041;-4.4134,3.4217,.7436;3.0269,-2.4457,-1.7091;3.7429,-2.4158,-2.349;-2.9461,-.7182,.2249;-2.186,-.9614,.7725;2.0677,.8307,1.653; 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 657.9713054713 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 1.870e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.095 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5652,.1734,.33;.0687,1.4878,.1538;-.2581,-.4971,1.2302;.6323,-.4919,-.8695;1.9547,.2791,.8705;-1.4023,1.6361,-.4448;2.6474,-.6614,.8343;2.2784,-1.9866,-2.102;-4.1037,4.0689,-.6284;-3.0821,-1.4392,-.3961;3.3596,-1.6372,.6938;3.1595,-2.3607,1.2965;-2.3523,1.5149,-.7133;-2.9348,2.2854,-.388;3.2914,-1.9823,-.2545;-2.6629,.5883,-.3591;-3.7601,3.4704,.041;-4.4134,3.4217,.7436;3.0269,-2.4457,-1.7091;3.7429,-2.4158,-2.349;-2.9461,-.7182,.2249;-2.186,-.9614,.7725;2.0677,.8307,1.653; -782.04983751 657.97130547 -1440.02114298 -2381.63311295 941.61196997 -1559.39146914 777.34163163 2.00605680 45.999952350873 45.999952350873 91.999904701745 -49.270674220375 -4.188569647676 -53.459243868051 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 -685.5972 -685.1862 -685.0636 -535.8829 -535.1274 -535.0727 -535.0101 -534.9471 -534.5434 -195.9193 -39.3586 -38.1312 -37.8900 -36.3545 -35.5952 -35.1087 -34.8803 -34.7008 -34.3463 -22.1078 -21.8550 -21.5599 -21.2433 -20.9961 -20.9519 -20.7387 -20.3557 -19.7105 -18.9700 -18.7239 -17.7731 -17.3803 -16.8203 -16.6259 -16.4587 -16.3198 -16.0611 -15.8313 -15.6600 -15.5397 -15.1156 -15.0191 -14.9194 -14.7523 -14.4604 -14.3091 -0.8424 -0.5917 -0.2215 0.2555 0.7741 1.6918 1.7261 2.1217 2.3361 4.0041 4.3380 4.6477 4.9524 5.6167 5.9039 6.1868 7.0356 8.3041 9.1318 9.8466 11.4042 16.7264 17.6449 18.0556 18.4159 18.5852 19.3970 19.5332 20.1408 20.8977 21.3592 21.5327 22.0033 22.1294 22.3760 22.7178 22.8859 23.5073 23.9882 24.6455 25.1750 25.6889 26.4000 26.9767 27.0831 27.3135 27.9240 28.2788 28.4268 28.5748 28.6976 29.0089 29.1980 29.8375 30.2671 30.6661 30.8251 31.0215 31.5615 31.7085 32.6963 33.0548 33.6361 34.1979 35.1669 35.8137 37.3549 38.3241 39.2766 41.7004 42.0608 42.4413 42.8153 42.9976 43.2827 43.5394 43.7155 43.8124 43.8695 44.0082 44.0790 44.4264 44.4853 44.7620 44.8182 45.1877 45.4125 45.7132 45.8940 45.9879 46.6401 47.3150 48.2900 48.4648 49.0884 49.3094 49.7401 52.7872 57.0934 61.0636 61.4309 61.5559 61.9380 63.1104 63.5691 65.0100 66.2737 67.8751 68.2601 68.8469 69.3195 69.5531 72.4786 74.2069 74.9253 77.5035 78.7424 84.3649 85.4897 85.5793 267.1246 683.5944 684.0223 687.0842 689.8182 693.0748 693.8096 886.6548 887.2458 895.6505 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 0.748528 -0.399518 -0.381710 -0.365814 -0.758401 0.528895 0.544744 0.465467 0.472759 0.467906 -0.858701 0.472620 -0.877797 0.515345 0.502754 0.513032 -0.829474 0.471232 -0.828189 0.463921 -0.837176 0.483803 0.485775 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 4.2515 9.3995 9.3817 9.3658 8.7584 0.4711 0.4553 0.5345 0.5272 0.5321 8.8587 0.5274 8.8778 0.4847 0.4972 0.4870 8.8295 0.5288 8.8282 0.5361 8.8372 0.5162 0.5142 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 0.7485 -0.3995 -0.3817 -0.3658 -0.7584 0.5289 0.5447 0.4655 0.4728 0.4679 -0.8587 0.4726 -0.8778 0.5153 0.5028 0.5130 -0.8295 0.4712 -0.8282 0.4639 -0.8372 0.4838 0.4858 3.5838 1.0154 1.0332 1.0440 1.8830 0.7416 0.7032 0.7735 0.7607 0.7654 1.7241 0.7622 1.7187 0.7615 0.7713 0.7603 1.7391 0.7622 1.7350 0.7685 1.7466 0.7721 0.7492 3.5838 1.0154 1.0332 1.0440 1.8830 0.7416 0.7032 0.7735 0.7607 0.7654 1.7241 0.7622 1.7187 0.7615 0.7713 0.7603 1.7391 0.7622 1.7350 0.7685 1.7466 0.7721 0.7492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8250 0.9347 0.9908 0.7484 0.1469 0.3576 0.7355 0.5890 0.3375 0.7548 0.7588 0.7639 0.7580 0.5713 0.5490 0.5175 0.2077 0.1962 0.2404 0.7601 0.7668 0.7059 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007534605 -781.984631388628 -4.19504 2.90047 -1.29457 -0.60514 0.84929 0.24415 -2.36694 2.11753 -0.24940 1.34079 3.40802 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5643,.1745,.33;.0686,1.4891,.1521;-.2586,-.4942,1.2322;.63,-.493,-.8684;1.954,.2792,.8693;-1.4038,1.6369,-.4458;2.6471,-.6623,.834;2.2803,-1.9881,-2.1005;-4.104,4.0713,-.6254;-3.088,-1.44,-.3972;3.3619,-1.6373,.6942;3.1627,-2.3615,1.2975;-2.3535,1.515,-.7141;-2.9365,2.2857,-.3886;3.2947,-1.983,-.2541;-2.6639,.588,-.3598;-3.7603,3.4713,.0428;-4.4131,3.4223,.7465;3.0293,-2.4471,-1.7078;3.745,-2.4179,-2.3486;-2.9468,-.7184,.2235;-2.1846,-.9628,.7681;2.0679,.8318,1.6506; 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 657.8136964536 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 1.874e-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 0.019 sec Total time needed 0.188 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5643,.1745,.33;.0686,1.4891,.1521;-.2586,-.4942,1.2322;.63,-.493,-.8684;1.954,.2792,.8693;-1.4038,1.6369,-.4458;2.6471,-.6623,.834;2.2803,-1.9881,-2.1005;-4.104,4.0713,-.6254;-3.088,-1.44,-.3972;3.3619,-1.6373,.6942;3.1627,-2.3615,1.2975;-2.3535,1.515,-.7141;-2.9365,2.2857,-.3886;3.2947,-1.983,-.2541;-2.6639,.588,-.3598;-3.7603,3.4713,.0428;-4.4131,3.4223,.7465;3.0293,-2.4471,-1.7078;3.745,-2.4179,-2.3486;-2.9468,-.7184,.2235;-2.1846,-.9628,.7681;2.0679,.8318,1.6506; -782.04984377 657.81369645 -1439.86354022 -2381.32871278 941.46517256 -1559.38194760 777.33210383 2.00606914 45.999951935486 45.999951935486 91.999903870972 -49.269462420894 -4.188449315904 -53.457911736799 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 -685.5931 -685.1830 -685.0649 -535.8771 -535.1281 -535.0764 -535.0082 -534.9457 -534.5453 -195.9149 -39.3537 -38.1271 -37.8865 -36.3479 -35.5886 -35.1030 -34.8723 -34.6994 -34.3440 -22.0994 -21.8489 -21.5524 -21.2405 -20.9930 -20.9477 -20.7332 -20.3538 -19.7065 -18.9652 -18.7205 -17.7704 -17.3786 -16.8150 -16.6228 -16.4560 -16.3164 -16.0565 -15.8279 -15.6578 -15.5378 -15.1118 -15.0164 -14.9176 -14.7502 -14.4593 -14.3097 -0.8454 -0.5952 -0.2271 0.2554 0.7712 1.6892 1.7228 2.1171 2.3333 4.0038 4.3355 4.6428 4.9579 5.6185 5.9014 6.1814 7.0284 8.3110 9.1331 9.8492 11.4088 16.7293 17.6556 18.0646 18.4187 18.5907 19.3935 19.5372 20.1417 20.8939 21.3556 21.5284 21.9988 22.1255 22.3709 22.7111 22.8837 23.5077 23.9855 24.6456 25.1711 25.6884 26.4002 26.9779 27.0834 27.3137 27.9229 28.2785 28.4261 28.5774 28.7027 29.0065 29.2022 29.8380 30.2646 30.6667 30.8242 31.0201 31.5633 31.7026 32.6931 33.0536 33.6333 34.1991 35.1644 35.8132 37.3501 38.3245 39.2756 41.7073 42.0615 42.4451 42.8168 43.0008 43.2852 43.5387 43.7183 43.8150 43.8721 44.0115 44.0786 44.4273 44.4858 44.7591 44.8200 45.1976 45.4118 45.7155 45.8948 45.9918 46.6358 47.3091 48.2873 48.4626 49.0843 49.2954 49.7320 52.7915 57.1014 61.0542 61.4347 61.5499 61.9301 63.1186 63.5662 64.9857 66.2740 67.8617 68.2381 68.8294 69.3055 69.5558 72.4756 74.1829 74.9176 77.4897 78.6957 84.3682 85.4917 85.5758 267.1268 683.5914 684.0162 687.0842 689.8105 693.0776 693.7964 886.6519 887.2450 895.6542 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 0.748652 -0.399595 -0.381918 -0.365857 -0.758250 0.528829 0.544602 0.465472 0.472752 0.467953 -0.858595 0.472625 -0.877765 0.515307 0.502728 0.513062 -0.829452 0.471235 -0.828169 0.463955 -0.837237 0.483899 0.485768 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 4.2513 9.3996 9.3819 9.3659 8.7583 0.4712 0.4554 0.5345 0.5272 0.5320 8.8586 0.5274 8.8778 0.4847 0.4973 0.4869 8.8295 0.5288 8.8282 0.5360 8.8372 0.5161 0.5142 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 0.7487 -0.3996 -0.3819 -0.3659 -0.7583 0.5288 0.5446 0.4655 0.4728 0.4680 -0.8586 0.4726 -0.8778 0.5153 0.5027 0.5131 -0.8295 0.4712 -0.8282 0.4640 -0.8372 0.4839 0.4858 3.5837 1.0153 1.0329 1.0439 1.8833 0.7417 0.7034 0.7735 0.7607 0.7654 1.7244 0.7622 1.7188 0.7615 0.7713 0.7602 1.7391 0.7623 1.7350 0.7685 1.7464 0.7720 0.7492 3.5837 1.0153 1.0329 1.0439 1.8833 0.7417 0.7034 0.7735 0.7607 0.7654 1.7244 0.7622 1.7188 0.7615 0.7713 0.7602 1.7391 0.7623 1.7350 0.7685 1.7464 0.7720 0.7492 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8251 0.9344 0.9909 0.7488 0.1467 0.3575 0.7355 0.5892 0.3377 0.7549 0.7588 0.7639 0.7580 0.5713 0.5490 0.5173 0.2077 0.1962 0.2405 0.7601 0.7668 0.7057 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007531235 -781.984655799364 -4.18857 2.89354 -1.29503 -0.61472 0.85497 0.24026 -2.37052 2.11795 -0.25257 1.34112 3.40886 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.562,.176,.329;.0691,1.4913,.1466;-.2616,-.4864,1.2361;.6229,-.4971,-.8665;1.9524,.2784,.8653;-1.4076,1.6381,-.4506;2.649,-.6629,.8324;2.2869,-1.9937,-2.0965;-4.1047,4.0774,-.6155;-3.104,-1.4402,-.4002;3.3678,-1.6366,.6957;3.1698,-2.3605,1.301;-2.3578,1.5161,-.7163;-2.9394,2.2868,-.3865;3.3023,-1.9849,-.2519;-2.6674,.5873,-.3633;-3.7613,3.4732,.0492;-4.4121,3.4238,.7554;3.0369,-2.4516,-1.7038;3.7516,-2.4247,-2.3462;-2.9488,-.7183,.2185;-2.1821,-.967,.7553;2.0688,.8349,1.6431; 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 657.4387791841 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 1.883e-02 Time for diagonalization 0.007 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 0.029 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.562,.176,.329;.0691,1.4913,.1466;-.2616,-.4864,1.2361;.6229,-.4971,-.8665;1.9524,.2784,.8653;-1.4076,1.6381,-.4506;2.649,-.6629,.8324;2.2869,-1.9937,-2.0965;-4.1047,4.0774,-.6155;-3.104,-1.4402,-.4002;3.3678,-1.6366,.6957;3.1698,-2.3605,1.301;-2.3578,1.5161,-.7163;-2.9394,2.2868,-.3865;3.3023,-1.9849,-.2519;-2.6674,.5873,-.3633;-3.7613,3.4732,.0492;-4.4121,3.4238,.7554;3.0369,-2.4516,-1.7038;3.7516,-2.4247,-2.3462;-2.9488,-.7183,.2185;-2.1821,-.967,.7553;2.0688,.8349,1.6431; -782.04976667 657.43877918 -1439.48854585 -2380.60449745 941.11595160 -1559.37000201 777.32023534 2.00608441 45.999951176998 45.999951176998 91.999902353996 -49.267984285657 -4.188260444492 -53.456244730149 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 -685.5781 -685.1680 -685.0561 -535.8762 -535.1257 -535.0839 -535.0146 -534.9417 -534.5524 -195.9044 -39.3376 -38.1110 -37.8723 -36.3390 -35.5812 -35.0941 -34.8642 -34.6982 -34.3436 -22.0844 -21.8406 -21.5374 -21.2374 -20.9918 -20.9397 -20.7315 -20.3546 -19.6961 -18.9495 -18.7084 -17.7658 -17.3775 -16.8042 -16.6153 -16.4480 -16.3056 -16.0495 -15.8163 -15.6522 -15.5299 -15.1003 -15.0084 -14.9122 -14.7511 -14.4561 -14.3140 -0.8481 -0.6008 -0.2344 0.2550 0.7681 1.6892 1.7164 2.1078 2.3282 4.0047 4.3325 4.6345 4.9700 5.6235 5.8986 6.1746 7.0127 8.3279 9.1369 9.8594 11.4213 16.7367 17.6752 18.0793 18.4264 18.5995 19.3860 19.5453 20.1476 20.8876 21.3506 21.5205 21.9871 22.1215 22.3623 22.7003 22.8808 23.5083 23.9795 24.6434 25.1646 25.6937 26.4049 26.9808 27.0853 27.3177 27.9235 28.2750 28.4278 28.5864 28.7116 29.0024 29.2133 29.8403 30.2592 30.6704 30.8204 31.0242 31.5732 31.6858 32.6928 33.0557 33.6210 34.2078 35.1582 35.8063 37.3322 38.3336 39.2673 41.7090 42.0749 42.4526 42.8246 43.0008 43.2895 43.5344 43.7214 43.8213 43.8769 44.0208 44.0700 44.4253 44.4826 44.7480 44.8243 45.2172 45.4188 45.7199 45.8968 45.9983 46.6249 47.2995 48.2815 48.4559 49.0696 49.2765 49.7224 52.8035 57.1257 61.0463 61.4320 61.5388 61.9278 63.1234 63.5582 64.9574 66.2789 67.8469 68.2032 68.8010 69.2669 69.5570 72.4741 74.1299 74.8921 77.4914 78.6296 84.3703 85.4950 85.5794 267.1294 683.5825 684.0034 687.0813 689.7977 693.0720 693.7674 886.6493 887.2489 895.6638 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 0.749070 -0.399773 -0.382455 -0.366043 -0.758103 0.528682 0.544344 0.465507 0.472768 0.468158 -0.858501 0.472716 -0.877753 0.515327 0.502769 0.513317 -0.829539 0.471225 -0.828184 0.464099 -0.837668 0.484288 0.485749 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 4.2509 9.3998 9.3825 9.3660 8.7581 0.4713 0.4557 0.5345 0.5272 0.5318 8.8585 0.5273 8.8778 0.4847 0.4972 0.4867 8.8295 0.5288 8.8282 0.5359 8.8377 0.5157 0.5143 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 0.7491 -0.3998 -0.3825 -0.3660 -0.7581 0.5287 0.5443 0.4655 0.4728 0.4682 -0.8585 0.4727 -0.8778 0.5153 0.5028 0.5133 -0.8295 0.4712 -0.8282 0.4641 -0.8377 0.4843 0.4857 3.5832 1.0153 1.0321 1.0437 1.8836 0.7420 0.7037 0.7734 0.7607 0.7653 1.7247 0.7621 1.7189 0.7614 0.7712 0.7597 1.7389 0.7623 1.7350 0.7684 1.7458 0.7716 0.7492 3.5832 1.0153 1.0321 1.0437 1.8836 0.7420 0.7037 0.7734 0.7607 0.7653 1.7247 0.7621 1.7189 0.7614 0.7712 0.7597 1.7389 0.7623 1.7350 0.7684 1.7458 0.7716 0.7492 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8254 0.9335 0.9908 0.7493 0.1463 0.3571 0.7356 0.5899 0.3383 0.7550 0.7588 0.7636 0.7579 0.5711 0.5491 0.5166 0.2075 0.1962 0.2408 0.7601 0.7667 0.7052 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007523062 -781.984657633966 -4.16474 2.87326 -1.29148 -0.63179 0.86237 0.23058 -2.37077 2.11259 -0.25818 1.33707 3.39856 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.561,.1762,.3278;.0699,1.4919,.1435;-.2632,-.4831,1.2367;.6202,-.4992,-.8666;1.9517,.2776,.8632;-1.4096,1.639,-.4515;2.6481,-.6638,.8316;2.2898,-1.9969,-2.0954;-4.1045,4.0794,-.6103;-3.1079,-1.4395,-.4022;3.3694,-1.6352,.6967;3.1726,-2.3585,1.3026;-2.3596,1.5166,-.717;-2.9412,2.2868,-.3866;3.3049,-1.9847,-.2505;-2.6688,.5873,-.3644;-3.7611,3.4734,.0527;-4.4109,3.4238,.7596;3.0399,-2.4536,-1.7017;3.7545,-2.4279,-2.3442;-2.9496,-.7182,.2158;-2.1824,-.968,.7512;2.0694,.836,1.6396; 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 657.3647743403 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 1.878e-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 0.108 sec Total time needed 0.241 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.561,.1762,.3278;.0699,1.4919,.1435;-.2632,-.4831,1.2367;.6202,-.4992,-.8666;1.9517,.2776,.8632;-1.4096,1.639,-.4515;2.6481,-.6638,.8316;2.2898,-1.9969,-2.0954;-4.1045,4.0794,-.6103;-3.1079,-1.4395,-.4022;3.3694,-1.6352,.6967;3.1726,-2.3585,1.3026;-2.3596,1.5166,-.717;-2.9412,2.2868,-.3866;3.3049,-1.9847,-.2505;-2.6688,.5873,-.3644;-3.7611,3.4734,.0527;-4.4109,3.4238,.7596;3.0399,-2.4536,-1.7017;3.7545,-2.4279,-2.3442;-2.9496,-.7182,.2158;-2.1824,-.968,.7512;2.0694,.836,1.6396; -782.04973530 657.36477434 -1439.41450964 -2380.46037317 941.04586354 -1559.37188013 777.32214483 2.00608189 45.999951426900 45.999951426900 91.999902853801 -49.268283985377 -4.188275223187 -53.456559208564 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 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69.2571 69.5624 72.4741 74.1318 74.8927 77.5155 78.6359 84.3731 85.4969 85.5863 267.1323 683.5830 684.0052 687.0851 689.7967 693.0740 693.7798 886.6531 887.2497 895.6689 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 0.749125 -0.399762 -0.382593 -0.366152 -0.758167 0.528621 0.544325 0.465526 0.472743 0.468230 -0.858418 0.472708 -0.877699 0.515301 0.502770 0.513441 -0.829548 0.471212 -0.828181 0.464136 -0.837743 0.484383 0.485741 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 4.2509 9.3998 9.3826 9.3662 8.7582 0.4714 0.4557 0.5345 0.5273 0.5318 8.8584 0.5273 8.8777 0.4847 0.4972 0.4866 8.8295 0.5288 8.8282 0.5359 8.8377 0.5156 0.5143 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 0.7491 -0.3998 -0.3826 -0.3662 -0.7582 0.5286 0.5443 0.4655 0.4727 0.4682 -0.8584 0.4727 -0.8777 0.5153 0.5028 0.5134 -0.8295 0.4712 -0.8282 0.4641 -0.8377 0.4844 0.4857 3.5831 1.0153 1.0319 1.0435 1.8835 0.7421 0.7037 0.7733 0.7607 0.7653 1.7248 0.7621 1.7189 0.7614 0.7712 0.7596 1.7389 0.7623 1.7350 0.7683 1.7457 0.7715 0.7492 3.5831 1.0153 1.0319 1.0435 1.8835 0.7421 0.7037 0.7733 0.7607 0.7653 1.7248 0.7621 1.7189 0.7614 0.7712 0.7596 1.7389 0.7623 1.7350 0.7683 1.7457 0.7715 0.7492 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.8257 0.9334 0.9908 0.7494 0.1461 0.3568 0.7356 0.5901 0.3386 0.7550 0.7588 0.7635 0.7579 0.5711 0.5492 0.5163 0.2074 0.1963 0.2409 0.7601 0.7666 0.7051 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007521302 -781.984660080585 -4.15535 2.86490 -1.29044 -0.63626 0.86352 0.22726 -2.36231 2.10466 -0.25765 1.33540 3.39430 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5574,.1765,.3226;.0719,1.4929,.1311;-.2689,-.4722,1.2374;.6121,-.5075,-.8675;1.9493,.2759,.8554;-1.415,1.6403,-.4603;2.6501,-.6619,.8278;2.3007,-2.0102,-2.0925;-4.1044,4.0855,-.5898;-3.1178,-1.4365,-.4116;3.3731,-1.6301,.7003;3.178,-2.3501,1.3096;-2.3664,1.5193,-.7198;-2.9443,2.2879,-.3815;3.3119,-1.985,-.2453;-2.674,.5877,-.3701;-3.761,3.4736,.0674;-4.4073,3.4228,.7766;3.0506,-2.4624,-1.6939;3.7661,-2.4405,-2.335;-2.9532,-.7173,.2048;-2.1863,-.9705,.7384;2.0702,.8416,1.6264; 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 657.1137843508 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 1.871e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.083 sec Total time needed 0.264 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5574,.1765,.3226;.0719,1.4929,.1311;-.2689,-.4722,1.2374;.6121,-.5075,-.8675;1.9493,.2759,.8554;-1.415,1.6403,-.4603;2.6501,-.6619,.8278;2.3007,-2.0102,-2.0925;-4.1044,4.0855,-.5898;-3.1178,-1.4365,-.4116;3.3731,-1.6301,.7003;3.178,-2.3501,1.3096;-2.3664,1.5193,-.7198;-2.9443,2.2879,-.3815;3.3119,-1.985,-.2453;-2.674,.5877,-.3701;-3.761,3.4736,.0674;-4.4073,3.4228,.7766;3.0506,-2.4624,-1.6939;3.7661,-2.4405,-2.335;-2.9532,-.7173,.2048;-2.1863,-.9705,.7384;2.0702,.8416,1.6264; -782.04959384 657.11378435 -1439.16337819 -2379.97150445 940.80812627 -1559.38085509 777.33126125 2.00606991 45.999952112805 45.999952112805 91.999904225610 -49.269638449776 -4.188341802869 -53.457980252645 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 -685.5516 -685.1462 -685.0387 -535.8759 -535.1172 -535.0851 -535.0188 -534.9231 -534.5585 -195.8847 -39.3130 -38.0847 -37.8508 -36.3440 -35.5909 -35.0995 -34.8812 -34.6940 -34.3491 -22.0813 -21.8436 -21.5310 -21.2390 -21.0034 -20.9394 -20.7579 -20.3655 -19.6806 -18.9269 -18.6899 -17.7655 -17.3776 -16.7969 -16.6061 -16.4360 -16.2889 -16.0465 -15.7987 -15.6422 -15.5162 -15.0840 -14.9969 -14.9071 -14.7612 -14.4458 -14.3217 -0.8407 -0.5982 -0.2273 0.2602 0.7749 1.6989 1.7159 2.1024 2.3263 4.0231 4.3391 4.6393 4.9794 5.6288 5.9134 6.1824 7.0403 8.3438 9.1582 9.8913 11.4392 16.7427 17.6845 18.0825 18.4411 18.6068 19.3769 19.5482 20.1545 20.8846 21.3657 21.5194 21.9833 22.1302 22.3662 22.7006 22.8842 23.5141 23.9779 24.6439 25.1514 25.7104 26.4193 26.9886 27.0915 27.3230 27.9330 28.2834 28.4330 28.5974 28.7278 29.0054 29.2305 29.8450 30.2560 30.6831 30.8178 31.0483 31.5897 31.6645 32.7109 33.0616 33.5804 34.2174 35.1501 35.7913 37.2970 38.3752 39.2443 41.7096 42.1008 42.4547 42.8255 42.9891 43.2909 43.5257 43.7197 43.8240 43.8767 44.0271 44.0576 44.4182 44.4719 44.7312 44.8334 45.2398 45.4306 45.7295 45.9077 46.0100 46.6449 47.3053 48.2846 48.4588 49.0598 49.3153 49.7321 52.8185 57.1405 61.0670 61.4261 61.5338 61.9556 63.1406 63.5746 64.9847 66.3063 67.8712 68.2278 68.8014 69.2271 69.5702 72.4856 74.1278 74.8996 77.6127 78.6875 84.3900 85.4942 85.6096 267.1423 683.5809 684.0071 687.0916 689.8012 693.0777 693.7984 886.6649 887.2537 895.6837 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 0.749344 -0.399689 -0.382871 -0.366615 -0.758717 0.528465 0.544425 0.465582 0.472696 0.468551 -0.858487 0.472850 -0.877581 0.515347 0.502900 0.513893 -0.829711 0.471169 -0.828135 0.464244 -0.837956 0.484720 0.485577 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 4.2507 9.3997 9.3829 9.3666 8.7587 0.4715 0.4556 0.5344 0.5273 0.5314 8.8585 0.5272 8.8776 0.4847 0.4971 0.4861 8.8297 0.5288 8.8281 0.5358 8.8380 0.5153 0.5144 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 0.7493 -0.3997 -0.3829 -0.3666 -0.7587 0.5285 0.5444 0.4656 0.4727 0.4686 -0.8585 0.4728 -0.8776 0.5153 0.5029 0.5139 -0.8297 0.4712 -0.8281 0.4642 -0.8380 0.4847 0.4856 3.5831 1.0155 1.0315 1.0430 1.8824 0.7425 0.7036 0.7731 0.7608 0.7650 1.7246 0.7620 1.7191 0.7614 0.7710 0.7589 1.7386 0.7623 1.7351 0.7682 1.7455 0.7711 0.7493 3.5831 1.0155 1.0315 1.0430 1.8824 0.7425 0.7036 0.7731 0.7608 0.7650 1.7246 0.7620 1.7191 0.7614 0.7710 0.7589 1.7386 0.7623 1.7351 0.7682 1.7455 0.7711 0.7493 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8266 0.9333 0.9906 0.7490 0.1456 0.3562 0.7357 0.5910 0.3391 0.7553 0.7589 0.7632 0.7578 0.5710 0.5496 0.5154 0.2071 0.1963 0.2411 0.7602 0.7665 0.7051 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007515132 -781.984662600303 -4.11792 2.83755 -1.28036 -0.64356 0.86233 0.21877 -2.32423 2.07034 -0.25389 1.32350 3.36407 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5566,.1772,.3214;.072,1.4934,.1271;-.2697,-.4691,1.2376;.6107,-.5095,-.8672;1.9488,.2768,.8537;-1.4155,1.6414,-.4623;2.6477,-.6625,.8275;2.3026,-2.0141,-2.0929;-4.105,4.0866,-.5839;-3.1176,-1.436,-.4153;3.3731,-1.629,.7009;3.18,-2.3483,1.3119;-2.367,1.5202,-.7212;-2.9452,2.288,-.3814;3.3119,-1.9858,-.2439;-2.6738,.588,-.3725;-3.7609,3.4731,.0717;-4.4063,3.4211,.7818;3.0525,-2.4647,-1.6924;3.769,-2.4436,-2.3325;-2.9536,-.7169,.2022;-2.1879,-.9709,.7372;2.0703,.8442,1.6232; 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 657.0759464059 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 1.868e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.037 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5566,.1772,.3214;.072,1.4934,.1271;-.2697,-.4691,1.2376;.6107,-.5095,-.8672;1.9488,.2768,.8537;-1.4155,1.6414,-.4623;2.6477,-.6625,.8275;2.3026,-2.0141,-2.0929;-4.105,4.0866,-.5839;-3.1176,-1.436,-.4153;3.3731,-1.629,.7009;3.18,-2.3483,1.3119;-2.367,1.5202,-.7212;-2.9452,2.288,-.3814;3.3119,-1.9858,-.2439;-2.6738,.588,-.3725;-3.7609,3.4731,.0717;-4.4063,3.4211,.7818;3.0525,-2.4647,-1.6924;3.769,-2.4436,-2.3325;-2.9536,-.7169,.2022;-2.1879,-.9709,.7372;2.0703,.8442,1.6232; -782.04957902 657.07594641 -1439.12552543 -2379.90195066 940.77642524 -1559.37996058 777.33038156 2.00607103 45.999951921293 45.999951921293 91.999903842585 -49.269483287249 -4.188318587013 -53.457801874262 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 -685.5498 -685.1432 -685.0352 -535.8749 -535.1169 -535.0867 -535.0229 -534.9196 -534.5588 -195.8807 -39.3112 -38.0830 -37.8479 -36.3433 -35.5896 -35.0972 -34.8794 -34.6920 -34.3478 -22.0797 -21.8419 -21.5306 -21.2359 -21.0035 -20.9375 -20.7561 -20.3648 -19.6782 -18.9249 -18.6875 -17.7651 -17.3755 -16.7955 -16.6049 -16.4347 -16.2864 -16.0454 -15.7970 -15.6396 -15.5140 -15.0822 -14.9949 -14.9057 -14.7617 -14.4449 -14.3212 -0.8416 -0.5986 -0.2310 0.2607 0.7749 1.6986 1.7162 2.1012 2.3213 4.0251 4.3372 4.6387 4.9797 5.6295 5.9131 6.1831 7.0494 8.3424 9.1643 9.8941 11.4441 16.7452 17.6872 18.0857 18.4447 18.6110 19.3759 19.5451 20.1545 20.8821 21.3637 21.5170 21.9842 22.1290 22.3644 22.6998 22.8817 23.5137 23.9791 24.6452 25.1468 25.7104 26.4195 26.9916 27.0882 27.3210 27.9297 28.2800 28.4316 28.5954 28.7307 29.0073 29.2316 29.8455 30.2584 30.6849 30.8199 31.0506 31.5916 31.6637 32.7118 33.0627 33.5692 34.2181 35.1500 35.7950 37.2923 38.3796 39.2397 41.7132 42.1032 42.4560 42.8278 42.9945 43.2934 43.5241 43.7213 43.8251 43.8776 44.0290 44.0588 44.4189 44.4719 44.7299 44.8344 45.2422 45.4348 45.7307 45.9083 46.0133 46.6509 47.3056 48.2819 48.4602 49.0601 49.3143 49.7325 52.8236 57.1426 61.0647 61.4303 61.5329 61.9364 63.1491 63.5819 64.9863 66.3101 67.8677 68.2159 68.7968 69.2221 69.5794 72.4858 74.1266 74.9026 77.6106 78.6804 84.3956 85.4982 85.6143 267.1467 683.5763 684.0051 687.0861 689.8010 693.0779 693.8092 886.6716 887.2576 895.6899 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 0.749123 -0.399623 -0.382792 -0.366697 -0.758750 0.528471 0.544439 0.465597 0.472679 0.468587 -0.858479 0.472820 -0.877533 0.515325 0.502919 0.513933 -0.829732 0.471171 -0.828134 0.464261 -0.837876 0.484735 0.485556 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 4.2509 9.3996 9.3828 9.3667 8.7587 0.4715 0.4556 0.5344 0.5273 0.5314 8.8585 0.5272 8.8775 0.4847 0.4971 0.4861 8.8297 0.5288 8.8281 0.5357 8.8379 0.5153 0.5144 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 0.7491 -0.3996 -0.3828 -0.3667 -0.7587 0.5285 0.5444 0.4656 0.4727 0.4686 -0.8585 0.4728 -0.8775 0.5153 0.5029 0.5139 -0.8297 0.4712 -0.8281 0.4643 -0.8379 0.4847 0.4856 3.5834 1.0156 1.0315 1.0428 1.8823 0.7425 0.7036 0.7730 0.7608 0.7650 1.7246 0.7621 1.7192 0.7615 0.7710 0.7589 1.7386 0.7623 1.7351 0.7682 1.7456 0.7710 0.7494 3.5834 1.0156 1.0315 1.0428 1.8823 0.7425 0.7036 0.7730 0.7608 0.7650 1.7246 0.7621 1.7192 0.7615 0.7710 0.7589 1.7386 0.7623 1.7351 0.7682 1.7456 0.7710 0.7494 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8267 0.9337 0.9906 0.7490 0.1456 0.3562 0.7357 0.5910 0.3391 0.7554 0.7589 0.7632 0.7578 0.5710 0.5496 0.5154 0.2070 0.1962 0.2411 0.7602 0.7665 0.7053 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007513750 -781.984665785995 -4.11107 2.83232 -1.27875 -0.65061 0.86569 0.21508 -2.31309 2.06244 -0.25065 1.32072 3.35700 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5566,.1772,.3214;.072,1.4934,.1271;-.2697,-.4691,1.2376;.6107,-.5095,-.8672;1.9488,.2768,.8537;-1.4155,1.6414,-.4623;2.6477,-.6625,.8275;2.3026,-2.0141,-2.0929;-4.105,4.0866,-.5839;-3.1176,-1.436,-.4153;3.3731,-1.629,.7009;3.18,-2.3483,1.3119;-2.367,1.5202,-.7212;-2.9452,2.288,-.3814;3.3119,-1.9858,-.2439;-2.6738,.588,-.3725;-3.7609,3.4731,.0717;-4.4063,3.4211,.7818;3.0525,-2.4647,-1.6924;3.769,-2.4436,-2.3325;-2.9536,-.7169,.2022;-2.1879,-.9709,.7372;2.0703,.8442,1.6232; 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 657.0759464059 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 1.868e-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 0.017 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:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.5566,.1772,.3214;.072,1.4934,.1271;-.2697,-.4691,1.2376;.6107,-.5095,-.8672;1.9488,.2768,.8537;-1.4155,1.6414,-.4623;2.6477,-.6625,.8275;2.3026,-2.0141,-2.0929;-4.105,4.0866,-.5839;-3.1176,-1.436,-.4153;3.3731,-1.629,.7009;3.18,-2.3483,1.3119;-2.367,1.5202,-.7212;-2.9452,2.288,-.3814;3.3119,-1.9858,-.2439;-2.6738,.588,-.3725;-3.7609,3.4731,.0717;-4.4063,3.4211,.7818;3.0525,-2.4647,-1.6924;3.769,-2.4436,-2.3325;-2.9536,-.7169,.2022;-2.1879,-.9709,.7372;2.0703,.8442,1.6232; -782.04956952 657.07594641 -1439.12551593 -2379.90142605 940.77591012 -1559.37936224 777.32979271 2.00607178 45.999951920988 45.999951920988 91.999903841977 -49.269466106447 -4.188317973673 -53.457784080120 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 -685.5502 -685.1434 -685.0347 -535.8752 -535.1159 -535.0852 -535.0211 -534.9194 -534.5581 -195.8813 -39.3114 -38.0831 -37.8479 -36.3434 -35.5892 -35.0968 -34.8789 -34.6918 -34.3475 -22.0797 -21.8419 -21.5304 -21.2359 -21.0031 -20.9372 -20.7556 -20.3646 -19.6783 -18.9250 -18.6875 -17.7649 -17.3752 -16.7952 -16.6048 -16.4347 -16.2864 -16.0454 -15.7969 -15.6395 -15.5139 -15.0820 -14.9948 -14.9054 -14.7612 -14.4447 -14.3209 -0.8415 -0.5985 -0.2308 0.2607 0.7749 1.6987 1.7162 2.1013 2.3215 4.0251 4.3373 4.6388 4.9796 5.6296 5.9132 6.1831 7.0495 8.3423 9.1641 9.8939 11.4439 16.7452 17.6874 18.0859 18.4447 18.6112 19.3760 19.5452 20.1545 20.8823 21.3638 21.5171 21.9842 22.1291 22.3646 22.6999 22.8819 23.5139 23.9792 24.6453 25.1469 25.7104 26.4196 26.9917 27.0884 27.3213 27.9300 28.2804 28.4318 28.5957 28.7306 29.0075 29.2316 29.8455 30.2583 30.6849 30.8199 31.0506 31.5916 31.6637 32.7118 33.0627 33.5692 34.2181 35.1500 35.7951 37.2923 38.3796 39.2397 41.7132 42.1031 42.4559 42.8278 42.9947 43.2935 43.5243 43.7216 43.8254 43.8779 44.0292 44.0590 44.4191 44.4721 44.7301 44.8347 45.2423 45.4348 45.7308 45.9085 46.0135 46.6511 47.3058 48.2821 48.4603 49.0602 49.3144 49.7325 52.8236 57.1424 61.0650 61.4302 61.5330 61.9368 63.1489 63.5818 64.9866 66.3099 67.8680 68.2162 68.7970 69.2222 69.5793 72.4862 74.1266 74.9026 77.6106 78.6805 84.3953 85.4981 85.6141 267.1462 683.5771 684.0059 687.0874 689.8015 693.0780 693.8100 886.6712 887.2578 895.6899 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 0.749107 -0.399624 -0.382791 -0.366688 -0.758745 0.528473 0.544435 0.465593 0.472673 0.468577 -0.858458 0.472811 -0.877539 0.515323 0.502912 0.513931 -0.829718 0.471165 -0.828126 0.464258 -0.837851 0.484726 0.485555 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 4.2509 9.3996 9.3828 9.3667 8.7587 0.4715 0.4556 0.5344 0.5273 0.5314 8.8585 0.5272 8.8775 0.4847 0.4971 0.4861 8.8297 0.5288 8.8281 0.5357 8.8379 0.5153 0.5144 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 0.7491 -0.3996 -0.3828 -0.3667 -0.7587 0.5285 0.5444 0.4656 0.4727 0.4686 -0.8585 0.4728 -0.8775 0.5153 0.5029 0.5139 -0.8297 0.4712 -0.8281 0.4643 -0.8379 0.4847 0.4856 3.5835 1.0156 1.0315 1.0428 1.8823 0.7425 0.7036 0.7730 0.7608 0.7650 1.7246 0.7621 1.7191 0.7615 0.7710 0.7589 1.7386 0.7623 1.7351 0.7682 1.7456 0.7710 0.7494 3.5835 1.0156 1.0315 1.0428 1.8823 0.7425 0.7036 0.7730 0.7608 0.7650 1.7246 0.7621 1.7191 0.7615 0.7710 0.7589 1.7386 0.7623 1.7351 0.7682 1.7456 0.7710 0.7494 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8267 0.9337 0.9907 0.7490 0.1456 0.3562 0.7357 0.5910 0.3391 0.7554 0.7589 0.7632 0.7578 0.5711 0.5496 0.5153 0.2070 0.1962 0.2411 0.7602 0.7665 0.7053 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007513750 -781.984656287115 -4.11107 2.83233 -1.27874 -0.65061 0.86570 0.21509 -2.31309 2.06242 -0.25066 1.32071 3.35698