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:-.1477,-.4402,-.5612;.6314,-1.5451,-.3224;-.7434,.0081,.6033;.6286,.5893,-1.1517;-1.2461,-.7459,-1.5418;-2.1235,-1.3849,-1.2146;2.0822,.9015,-.5563;1.1092,-.0512,2.1652;4.5976,3.529,-.3891;-3.5665,.0989,1.3862;2.8729,.9824,.0394;3.2262,1.9367,.0877;-3.1365,-2.012,-.8128;-3.576,-1.5103,-.0626;2.5994,.5907,.9603;-2.9512,-2.9069,-.5105;3.7843,3.3415,.0927;3.7848,3.8999,.8747;2.0733,-.0016,2.1963;2.3809,-.9026,2.3421;-4.1222,-.6466,1.1407;-5.0281,-.3243,1.1205;-.9536,-.9368,-2.4407; 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 653.6749627905 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 1.852e-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 0.019 sec Total time needed 0.027 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:-.1477,-.4402,-.5612;.6314,-1.5451,-.3224;-.7434,.0081,.6033;.6286,.5893,-1.1517;-1.2461,-.7459,-1.5418;-2.1235,-1.3849,-1.2146;2.0822,.9015,-.5563;1.1092,-.0512,2.1652;4.5976,3.529,-.3891;-3.5665,.0989,1.3862;2.8729,.9824,.0394;3.2262,1.9367,.0877;-3.1365,-2.012,-.8128;-3.576,-1.5103,-.0626;2.5994,.5907,.9603;-2.9512,-2.9069,-.5105;3.7843,3.3415,.0927;3.7848,3.8999,.8747;2.0733,-.0016,2.1963;2.3809,-.9026,2.3421;-4.1222,-.6466,1.1407;-5.0281,-.3243,1.1205;-.9536,-.9368,-2.4407; -782.04512888 653.67496279 -1435.72009167 -2373.16591027 937.44581860 -1559.38454052 777.33941164 2.00605362 46.000019098856 46.000019098856 92.000038197711 -49.269633199629 -4.186694340908 -53.456327540537 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 -685.5533 -685.1210 -684.8215 -535.9428 -535.1791 -535.1433 -535.0303 -534.8573 -534.5043 -195.8286 -39.2686 -38.0793 -37.7145 -36.4125 -35.4873 -35.1528 -34.9771 -34.6926 -34.2879 -22.1810 -21.8673 -21.4967 -21.1925 -20.9327 -20.8283 -20.8186 -20.3075 -19.5923 -18.7938 -18.6530 -17.8020 -17.3216 -16.8637 -16.5043 -16.4761 -16.2499 -16.0994 -15.7350 -15.6404 -15.4931 -14.9979 -14.9370 -14.8721 -14.7749 -14.4236 -14.2612 -0.9368 -0.6159 -0.3626 0.2413 0.8436 1.6589 1.6710 1.8302 2.1500 4.0991 4.2462 4.4673 5.0179 5.5927 5.8105 6.1157 7.2331 8.1597 9.4024 10.0002 11.6811 16.6986 17.9977 18.1485 18.3808 18.5551 19.1881 19.5743 20.0865 21.0834 21.4187 21.6137 21.8312 22.3526 22.3962 22.7719 22.9375 23.3834 23.8492 24.6790 25.4425 25.8547 26.2674 26.6668 27.2119 27.5835 27.8041 28.0657 28.3929 28.5930 28.8710 28.8997 29.2383 29.9923 30.0291 30.9495 30.9787 31.3929 31.5645 31.8571 32.1345 32.6952 33.2285 33.9397 34.8470 35.7447 36.4655 38.4369 38.7764 41.7659 42.0573 42.5539 42.7425 43.0746 43.2722 43.4124 43.6678 43.8427 43.9174 43.9898 44.0688 44.2943 44.5090 44.6240 44.7417 45.0131 45.5292 45.6289 45.8580 46.1159 46.6269 47.4549 48.2751 48.5492 49.0302 49.3242 49.7847 53.2074 57.0819 60.9412 61.0456 61.4771 61.5204 63.2456 63.9723 65.1452 66.3671 67.8072 68.1456 68.7432 68.8525 69.4035 72.3274 73.8291 74.6722 77.4137 78.5237 84.6883 85.4532 85.6866 267.2221 683.3033 683.7944 686.6548 689.6691 692.8836 693.8342 886.7369 887.4693 896.0854 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 0.738522 -0.360071 -0.381396 -0.402774 -0.759205 0.543437 0.528188 0.481772 0.472840 0.460830 -0.874102 0.515843 -0.862947 0.499444 0.514829 0.469897 -0.829601 0.470713 -0.824937 0.472855 -0.825900 0.462606 0.489155 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 4.2615 9.3601 9.3814 9.4028 8.7592 0.4566 0.4718 0.5182 0.5272 0.5392 8.8741 0.4842 8.8629 0.5006 0.4852 0.5301 8.8296 0.5293 8.8249 0.5271 8.8259 0.5374 0.5108 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 0.7385 -0.3601 -0.3814 -0.4028 -0.7592 0.5434 0.5282 0.4818 0.4728 0.4608 -0.8741 0.5158 -0.8629 0.4994 0.5148 0.4699 -0.8296 0.4707 -0.8249 0.4729 -0.8259 0.4626 0.4892 3.6031 1.0553 1.0229 1.0102 1.8839 0.7066 0.7424 0.7633 0.7607 0.7729 1.7254 0.7612 1.7183 0.7743 0.7579 0.7644 1.7387 0.7626 1.7620 0.7609 1.7311 0.7693 0.7453 3.6031 1.0553 1.0229 1.0102 1.8839 0.7066 0.7424 0.7633 0.7607 0.7729 1.7254 0.7612 1.7183 0.7743 0.7579 0.7644 1.7387 0.7626 1.7620 0.7609 1.7311 0.7693 0.7453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0169 0.9526 0.8233 0.7256 0.1440 0.3841 0.7336 0.3143 0.5929 0.7313 0.7588 0.7658 0.5488 0.5230 0.2070 0.5879 0.7606 0.1827 0.2320 0.7606 0.7591 0.7680 0 1 0 2 0 3 0 4 3 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 -0.007453864 -781.982849368505 0.45637 0.16262 0.61899 4.23537 -3.04236 1.19301 4.82673 -3.93806 0.88867 1.61126 4.09550 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:-.1465,-.4407,-.5606;.6328,-1.5452,-.3239;-.742,.0058,.6043;.6289,.5892,-1.1509;-1.2457,-.7451,-1.5413;-2.123,-1.3842,-1.214;2.0793,.9028,-.5559;1.1109,-.0459,2.1707;4.5971,3.5244,-.3874;-3.5643,.0953,1.3872;2.8713,.9831,.0387;3.2248,1.9379,.088;-3.1349,-2.0121,-.8119;-3.5762,-1.5102,-.0629;2.5999,.5893,.9588;-2.9504,-2.9073,-.5089;3.7821,3.3431,.0906;3.7837,3.9004,.8738;2.0753,-.0029,2.196;2.3778,-.9063,2.3393;-4.1235,-.6467,1.1402;-5.0267,-.3196,1.116;-.9547,-.9354,-2.4409; 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 653.7477637761 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 1.851e-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 0.064 sec Total time needed 0.070 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:-.1465,-.4407,-.5606;.6328,-1.5452,-.3239;-.742,.0058,.6043;.6289,.5892,-1.1509;-1.2457,-.7451,-1.5413;-2.123,-1.3842,-1.214;2.0793,.9028,-.5559;1.1109,-.0459,2.1707;4.5971,3.5244,-.3874;-3.5643,.0953,1.3872;2.8713,.9831,.0387;3.2248,1.9379,.088;-3.1349,-2.0121,-.8119;-3.5762,-1.5102,-.0629;2.5999,.5893,.9588;-2.9504,-2.9073,-.5089;3.7821,3.3431,.0906;3.7837,3.9004,.8738;2.0753,-.0029,2.196;2.3778,-.9063,2.3393;-4.1235,-.6467,1.1402;-5.0267,-.3196,1.116;-.9547,-.9354,-2.4409; -782.04513796 653.74776378 -1435.79290174 -2373.30585059 937.51294885 -1559.38939526 777.34425730 2.00604736 46.000018576865 46.000018576865 92.000037153731 -49.270264942655 -4.186775401772 -53.457040344427 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 -685.5554 -685.1249 -684.8234 -535.9401 -535.1712 -535.1484 -535.0322 -534.8531 -534.5046 -195.8282 -39.2747 -38.0853 -37.7197 -36.4076 -35.4848 -35.1576 -34.9803 -34.6938 -34.2906 -22.1779 -21.8691 -21.4952 -21.1908 -20.9479 -20.8264 -20.8166 -20.3168 -19.5959 -18.7975 -18.6583 -17.8021 -17.3207 -16.8620 -16.5072 -16.4772 -16.2530 -16.0976 -15.7378 -15.6434 -15.4941 -14.9996 -14.9398 -14.8739 -14.7734 -14.4228 -14.2639 -0.9351 -0.6140 -0.3616 0.2424 0.8416 1.6651 1.6725 1.8326 2.1530 4.0977 4.2490 4.4703 5.0143 5.5873 5.8139 6.1145 7.2357 8.1533 9.4034 10.0061 11.6842 16.6986 17.9930 18.1495 18.3796 18.5530 19.1845 19.5759 20.0777 21.0799 21.4207 21.6254 21.8337 22.3550 22.3976 22.7741 22.9425 23.3826 23.8548 24.6810 25.4403 25.8551 26.2718 26.6641 27.2022 27.5772 27.8001 28.0684 28.3905 28.5864 28.8663 28.9000 29.2377 29.9901 30.0293 30.9477 30.9796 31.3873 31.5646 31.8608 32.1406 32.6963 33.2250 33.9356 34.8551 35.7480 36.4657 38.4413 38.7953 41.7707 42.0645 42.5595 42.7391 43.0797 43.2722 43.4188 43.6750 43.8313 43.9171 43.9738 44.0670 44.2894 44.5042 44.6229 44.7381 45.0145 45.5364 45.6316 45.8587 46.1210 46.6330 47.4591 48.2770 48.5518 49.0340 49.3298 49.7931 53.2085 57.0726 60.9533 61.0588 61.4709 61.5328 63.2520 63.9888 65.1305 66.3716 67.8367 68.1459 68.7651 68.8782 69.4170 72.3241 73.8151 74.7012 77.4122 78.5350 84.6955 85.4562 85.7026 267.2315 683.3071 683.7980 686.6498 689.6664 692.8857 693.8369 886.7444 887.4793 896.0896 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 0.738085 -0.359456 -0.381182 -0.402653 -0.759501 0.543491 0.528290 0.481507 0.472799 0.460776 -0.874356 0.515693 -0.863082 0.499409 0.514871 0.469969 -0.829300 0.470723 -0.824846 0.472896 -0.825850 0.462629 0.489088 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 4.2619 9.3595 9.3812 9.4027 8.7595 0.4565 0.4717 0.5185 0.5272 0.5392 8.8744 0.4843 8.8631 0.5006 0.4851 0.5300 8.8293 0.5293 8.8248 0.5271 8.8259 0.5374 0.5109 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 0.7381 -0.3595 -0.3812 -0.4027 -0.7595 0.5435 0.5283 0.4815 0.4728 0.4608 -0.8744 0.5157 -0.8631 0.4994 0.5149 0.4700 -0.8293 0.4707 -0.8248 0.4729 -0.8259 0.4626 0.4891 3.6036 1.0561 1.0232 1.0103 1.8834 0.7065 0.7422 0.7635 0.7606 0.7730 1.7250 0.7613 1.7180 0.7744 0.7579 0.7644 1.7393 0.7626 1.7620 0.7609 1.7313 0.7693 0.7454 3.6036 1.0561 1.0232 1.0103 1.8834 0.7065 0.7422 0.7635 0.7606 0.7730 1.7250 0.7613 1.7180 0.7744 0.7579 0.7644 1.7393 0.7626 1.7620 0.7609 1.7313 0.7693 0.7454 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0178 0.9530 0.8229 0.7250 0.1444 0.3843 0.7337 0.3141 0.5923 0.7317 0.7589 0.7659 0.5485 0.5234 0.2074 0.5879 0.7605 0.1828 0.2316 0.7607 0.7591 0.7679 0 1 0 2 0 3 0 4 3 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 -0.007454908 -781.982865451344 0.44676 0.17029 0.61704 4.24066 -3.04674 1.19392 4.82783 -3.93506 0.89277 1.61345 4.10106 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:-.1427,-.4422,-.5582;.6371,-1.5462,-.3293;-.7366,-.0014,.6089;.6302,.5903,-1.1472;-1.245,-.7423,-1.5384;-2.1204,-1.3835,-1.2098;2.0713,.9023,-.555;1.1173,-.0308,2.1891;4.598,3.5104,-.3829;-3.5568,.0843,1.3914;2.8657,.9866,.0377;3.2154,1.944,.0863;-3.1303,-2.0134,-.8092;-3.576,-1.5127,-.0622;2.5997,.5907,.9569;-2.9476,-2.9093,-.506;3.7755,3.3472,.0851;3.7794,3.9022,.8703;2.0827,-.0087,2.1967;2.3689,-.9201,2.3261;-4.1278,-.6457,1.1368;-5.0235,-.301,1.0984;-.9587,-.9306,-2.4402; 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 653.9058307997 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 1.844e-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 0.020 sec Total time needed 0.026 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:-.1427,-.4422,-.5582;.6371,-1.5462,-.3293;-.7366,-.0014,.6089;.6302,.5903,-1.1472;-1.245,-.7423,-1.5384;-2.1204,-1.3835,-1.2098;2.0713,.9023,-.555;1.1173,-.0308,2.1891;4.598,3.5104,-.3829;-3.5568,.0843,1.3914;2.8657,.9866,.0377;3.2154,1.944,.0863;-3.1303,-2.0134,-.8092;-3.576,-1.5127,-.0622;2.5997,.5907,.9569;-2.9476,-2.9093,-.506;3.7755,3.3472,.0851;3.7794,3.9022,.8703;2.0827,-.0087,2.1967;2.3689,-.9201,2.3261;-4.1278,-.6457,1.1368;-5.0235,-.301,1.0984;-.9587,-.9306,-2.4402; -782.04514266 653.90583080 -1435.95097346 -2373.60610710 937.65513364 -1559.39593088 777.35078822 2.00603891 46.000015855620 46.000015855620 92.000031711240 -49.270936155039 -4.186906566849 -53.457842721889 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 -685.5799 -685.1354 -684.8364 -535.9259 -535.1627 -535.1600 -535.0217 -534.8594 -534.5081 -195.8338 -39.2965 -38.1070 -37.7381 -36.3939 -35.4835 -35.1628 -34.9785 -34.6931 -34.2937 -22.1728 -21.8731 -21.4928 -21.1845 -20.9722 -20.8210 -20.8149 -20.3296 -19.6096 -18.8124 -18.6756 -17.7997 -17.3190 -16.8570 -16.5222 -16.4826 -16.2634 -16.0944 -15.7506 -15.6545 -15.5016 -15.0036 -14.9528 -14.8757 -14.7731 -14.4241 -14.2678 -0.9353 -0.6154 -0.3645 0.2422 0.8368 1.6675 1.6773 1.8358 2.1507 4.0980 4.2480 4.4729 4.9987 5.5690 5.8182 6.1220 7.2457 8.1309 9.3960 10.0161 11.6820 16.6976 17.9789 18.1552 18.3730 18.5489 19.1663 19.5788 20.0496 21.0622 21.4309 21.6393 21.8304 22.3501 22.4060 22.7648 22.9555 23.3736 23.8681 24.6852 25.4258 25.8527 26.2839 26.6622 27.1749 27.5625 27.7780 28.0724 28.3961 28.5612 28.8548 28.9004 29.2317 29.9800 30.0254 30.9392 30.9853 31.3779 31.5628 31.8715 32.1563 32.6931 33.2114 33.9160 34.8680 35.7510 36.4632 38.4382 38.8490 41.7846 42.0672 42.5770 42.7234 43.0909 43.2693 43.4331 43.6994 43.8123 43.9098 43.9438 44.0666 44.2691 44.4971 44.6197 44.7317 45.0131 45.5439 45.6330 45.8605 46.1363 46.6495 47.4699 48.2798 48.5550 49.0327 49.3392 49.8109 53.2041 57.0383 60.9555 61.0678 61.4527 61.5354 63.2582 64.0192 65.1202 66.3806 67.8651 68.1340 68.7753 68.9629 69.4545 72.3000 73.8206 74.7796 77.4005 78.5521 84.6967 85.4603 85.7255 267.2364 683.3136 683.7992 686.6268 689.6561 692.9015 693.8541 886.7488 887.4955 896.0862 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 0.737332 -0.357918 -0.380669 -0.402718 -0.760040 0.543585 0.528699 0.480557 0.472800 0.460638 -0.875001 0.515305 -0.863406 0.499356 0.514771 0.470133 -0.828685 0.470817 -0.824401 0.473036 -0.825805 0.462769 0.488844 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 4.2627 9.3579 9.3807 9.4027 8.7600 0.4564 0.4713 0.5194 0.5272 0.5394 8.8750 0.4847 8.8634 0.5006 0.4852 0.5299 8.8287 0.5292 8.8244 0.5270 8.8258 0.5372 0.5112 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 0.7373 -0.3579 -0.3807 -0.4027 -0.7600 0.5436 0.5287 0.4806 0.4728 0.4606 -0.8750 0.5153 -0.8634 0.4994 0.5148 0.4701 -0.8287 0.4708 -0.8244 0.4730 -0.8258 0.4628 0.4888 3.6045 1.0581 1.0237 1.0099 1.8826 0.7064 0.7416 0.7640 0.7605 0.7731 1.7242 0.7615 1.7174 0.7745 0.7582 0.7643 1.7403 0.7626 1.7622 0.7608 1.7314 0.7692 0.7457 3.6045 1.0581 1.0237 1.0099 1.8826 0.7064 0.7416 0.7640 0.7605 0.7731 1.7242 0.7615 1.7174 0.7745 0.7582 0.7643 1.7403 0.7626 1.7622 0.7608 1.7314 0.7692 0.7457 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0200 0.9544 0.8209 0.7238 0.1459 0.3846 0.7339 0.3136 0.5903 0.7333 0.7588 0.7659 0.5478 0.5248 0.2083 0.5878 0.7603 0.1829 0.2303 0.7606 0.7589 0.7678 0 1 0 2 0 3 0 4 3 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 -0.007458196 -781.982883676296 0.41447 0.19397 0.60844 4.25674 -3.05969 1.19705 4.82073 -3.92495 0.89578 1.61417 4.10290 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:-.1423,-.4429,-.5573;.6377,-1.5473,-.3311;-.7349,-.0033,.611;.63,.5909,-1.1457;-1.2454,-.7415,-1.5372;-2.1202,-1.3838,-1.2093;2.0678,.9051,-.5534;1.1195,-.0292,2.1928;4.599,3.5074,-.3817;-3.555,.0816,1.3931;2.8641,.9877,.0373;3.2149,1.9446,.0871;-3.1294,-2.0149,-.8082;-3.5763,-1.5137,-.0622;2.6011,.5896,.9562;-2.946,-2.9102,-.5042;3.7735,3.3476,.0836;3.7765,3.9036,.868;2.0847,-.0102,2.1974;2.3679,-.9229,2.3218;-4.1291,-.6449,1.135;-5.0226,-.2945,1.0916;-.9597,-.9288,-2.4393; 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 653.9116801822 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 1.845e-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 0.095 sec Total time needed 0.154 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:-.1423,-.4429,-.5573;.6377,-1.5473,-.3311;-.7349,-.0033,.611;.63,.5909,-1.1457;-1.2454,-.7415,-1.5372;-2.1202,-1.3838,-1.2093;2.0678,.9051,-.5534;1.1195,-.0292,2.1928;4.599,3.5074,-.3817;-3.555,.0816,1.3931;2.8641,.9877,.0373;3.2149,1.9446,.0871;-3.1294,-2.0149,-.8082;-3.5763,-1.5137,-.0622;2.6011,.5896,.9562;-2.946,-2.9102,-.5042;3.7735,3.3476,.0836;3.7765,3.9036,.868;2.0847,-.0102,2.1974;2.3679,-.9229,2.3218;-4.1291,-.6449,1.135;-5.0226,-.2945,1.0916;-.9597,-.9288,-2.4393; -782.04513893 653.91168018 -1435.95681911 -2373.61224301 937.65542390 -1559.39453791 777.34939898 2.00604071 46.000015813146 46.000015813146 92.000031626291 -49.270773979027 -4.186899839296 -53.457673818323 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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-17.3195 -16.8573 -16.5255 -16.4830 -16.2658 -16.0936 -15.7533 -15.6574 -15.5031 -15.0040 -14.9558 -14.8764 -14.7744 -14.4269 -14.2680 -0.9355 -0.6174 -0.3647 0.2408 0.8364 1.6635 1.6792 1.8383 2.1490 4.0953 4.2476 4.4721 4.9919 5.5664 5.8168 6.1273 7.2407 8.1269 9.3880 10.0088 11.6726 16.6990 17.9740 18.1537 18.3671 18.5451 19.1588 19.5795 20.0434 21.0543 21.4365 21.6412 21.8293 22.3487 22.4121 22.7620 22.9591 23.3765 23.8694 24.6833 25.4230 25.8513 26.2861 26.6617 27.1662 27.5620 27.7732 28.0725 28.3978 28.5574 28.8531 28.8981 29.2302 29.9774 30.0264 30.9372 30.9834 31.3729 31.5620 31.8739 32.1584 32.6894 33.2073 33.9121 34.8701 35.7578 36.4578 38.4318 38.8741 41.7836 42.0591 42.5781 42.7200 43.0881 43.2668 43.4326 43.6971 43.8114 43.9073 43.9396 44.0637 44.2647 44.4971 44.6180 44.7306 45.0074 45.5375 45.6289 45.8590 46.1343 46.6530 47.4730 48.2802 48.5553 49.0264 49.3360 49.8123 53.1988 57.0323 60.9560 61.0641 61.4428 61.5279 63.2480 64.0157 65.1244 66.3742 67.8526 68.1453 68.7656 68.9799 69.4602 72.2947 73.8517 74.7860 77.3940 78.5451 84.6843 85.4564 85.7145 267.2250 683.3176 683.7971 686.6250 689.6495 692.9002 693.8472 886.7465 887.4905 896.0776 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 0.737486 -0.357735 -0.380650 -0.402850 -0.760132 0.543577 0.528795 0.480372 0.472763 0.460605 -0.875219 0.515225 -0.863392 0.499351 0.514680 0.470158 -0.828438 0.470794 -0.824270 0.472946 -0.825740 0.462760 0.488915 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 4.2625 9.3577 9.3807 9.4029 8.7601 0.4564 0.4712 0.5196 0.5272 0.5394 8.8752 0.4848 8.8634 0.5006 0.4853 0.5298 8.8284 0.5292 8.8243 0.5271 8.8257 0.5372 0.5111 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 0.7375 -0.3577 -0.3807 -0.4029 -0.7601 0.5436 0.5288 0.4804 0.4728 0.4606 -0.8752 0.5152 -0.8634 0.4994 0.5147 0.4702 -0.8284 0.4708 -0.8243 0.4729 -0.8257 0.4628 0.4889 3.6042 1.0584 1.0238 1.0096 1.8825 0.7064 0.7414 0.7641 0.7606 0.7731 1.7238 0.7616 1.7174 0.7745 0.7583 0.7643 1.7407 0.7626 1.7624 0.7609 1.7314 0.7692 0.7456 3.6042 1.0584 1.0238 1.0096 1.8825 0.7064 0.7414 0.7641 0.7606 0.7731 1.7238 0.7616 1.7174 0.7745 0.7583 0.7643 1.7407 0.7626 1.7624 0.7609 1.7314 0.7692 0.7456 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0203 0.9545 0.8202 0.7238 0.1463 0.3845 0.7338 0.3137 0.5898 0.7336 0.7588 0.7659 0.5476 0.5253 0.2086 0.5878 0.7603 0.1830 0.2301 0.7606 0.7589 0.7678 0 1 0 2 0 3 0 4 3 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 -0.007458865 -781.982888479642 0.41170 0.19699 0.60869 4.26450 -3.06386 1.20065 4.81503 -3.92123 0.89380 1.61584 4.10713 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:-.1421,-.4441,-.5542;.6383,-1.5502,-.3356;-.7299,-.0074,.618;.6289,.5935,-1.1407;-1.2474,-.7388,-1.5323;-2.1194,-1.3857,-1.2054;2.0612,.9059,-.5506;1.1257,-.031,2.2013;4.6026,3.5033,-.3791;-3.5522,.0772,1.3958;2.8602,.9911,.0373;3.2098,1.948,.0855;-3.1275,-2.0197,-.8057;-3.5769,-1.5173,-.062;2.6019,.5937,.9569;-2.9416,-2.9134,-.4999;3.7714,3.3474,.081;3.7695,3.9081,.8616;2.0903,-.0164,2.1995;2.3685,-.9321,2.3084;-4.1326,-.6412,1.1284;-5.0207,-.2774,1.0721;-.9621,-.9237,-2.4349; 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 653.9007734806 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 1.845e-02 Time for diagonalization 0.083 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.277 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:-.1421,-.4441,-.5542;.6383,-1.5502,-.3356;-.7299,-.0074,.618;.6289,.5935,-1.1407;-1.2474,-.7388,-1.5323;-2.1194,-1.3857,-1.2054;2.0612,.9059,-.5506;1.1257,-.031,2.2013;4.6026,3.5033,-.3791;-3.5522,.0772,1.3958;2.8602,.9911,.0373;3.2098,1.948,.0855;-3.1275,-2.0197,-.8057;-3.5769,-1.5173,-.062;2.6019,.5937,.9569;-2.9416,-2.9134,-.4999;3.7714,3.3474,.081;3.7695,3.9081,.8616;2.0903,-.0164,2.1995;2.3685,-.9321,2.3084;-4.1326,-.6412,1.1284;-5.0207,-.2774,1.0721;-.9621,-.9237,-2.4349; -782.04512645 653.90077348 -1435.94589993 -2373.57571546 937.62981553 -1559.39235002 777.34722357 2.00604351 46.000015307941 46.000015307941 92.000030615883 -49.270434235103 -4.186872372575 -53.457306607678 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 -685.5928 -685.1486 -684.8489 -535.9184 -535.1697 -535.1474 -535.0418 -534.8610 -534.5162 -195.8561 -39.3046 -38.1163 -37.7501 -36.3899 -35.4962 -35.1596 -34.9755 -34.7015 -34.2975 -22.1846 -21.8767 -21.5018 -21.1874 -20.9636 -20.8302 -20.8072 -20.3244 -19.6187 -18.8187 -18.6846 -17.7978 -17.3223 -16.8573 -16.5375 -16.4885 -16.2725 -16.0951 -15.7627 -15.6654 -15.5103 -15.0024 -14.9663 -14.8774 -14.7765 -14.4361 -14.2706 -0.9351 -0.6233 -0.3632 0.2358 0.8334 1.6518 1.6892 1.8433 2.1449 4.0944 4.2394 4.4651 4.9779 5.5616 5.8112 6.1433 7.2306 8.1217 9.3633 9.9883 11.6451 16.7021 17.9689 18.1501 18.3549 18.5396 19.1376 19.5792 20.0268 21.0282 21.4509 21.6412 21.8269 22.3498 22.4329 22.7584 22.9655 23.3736 23.8726 24.6724 25.4126 25.8454 26.2907 26.6703 27.1591 27.5672 27.7594 28.0736 28.4083 28.5474 28.8468 28.8913 29.2222 29.9696 30.0238 30.9352 30.9826 31.3726 31.5600 31.8772 32.1590 32.6763 33.1963 33.9000 34.8639 35.7677 36.4417 38.4053 38.9175 41.7837 42.0271 42.5813 42.7064 43.0818 43.2640 43.4331 43.7004 43.8133 43.9018 43.9382 44.0575 44.2571 44.4958 44.6102 44.7295 44.9915 45.5084 45.6154 45.8535 46.1344 46.6577 47.4802 48.2788 48.5524 49.0014 49.3231 49.8079 53.1858 57.0249 60.9539 61.0571 61.4304 61.5093 63.2150 63.9929 65.1393 66.3601 67.8174 68.1800 68.7411 69.0149 69.4613 72.2762 73.9263 74.7997 77.3806 78.5141 84.6433 85.4444 85.6714 267.1869 683.3270 683.7896 686.6166 689.6328 692.9043 693.8392 886.7271 887.4674 896.0478 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 0.738160 -0.357752 -0.380666 -0.403640 -0.759769 0.543478 0.529105 0.479819 0.472863 0.460586 -0.875473 0.515314 -0.863303 0.499402 0.514288 0.470235 -0.828502 0.470875 -0.823851 0.472684 -0.825704 0.462774 0.489077 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 4.2618 9.3578 9.3807 9.4036 8.7598 0.4565 0.4709 0.5202 0.5271 0.5394 8.8755 0.4847 8.8633 0.5006 0.4857 0.5298 8.8285 0.5291 8.8239 0.5273 8.8257 0.5372 0.5109 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 0.7382 -0.3578 -0.3807 -0.4036 -0.7598 0.5435 0.5291 0.4798 0.4729 0.4606 -0.8755 0.5153 -0.8633 0.4994 0.5143 0.4702 -0.8285 0.4709 -0.8239 0.4727 -0.8257 0.4628 0.4891 3.6033 1.0585 1.0239 1.0085 1.8831 0.7064 0.7411 0.7645 0.7605 0.7732 1.7235 0.7615 1.7177 0.7744 0.7589 0.7642 1.7406 0.7625 1.7627 0.7611 1.7314 0.7692 0.7454 3.6033 1.0585 1.0239 1.0085 1.8831 0.7064 0.7411 0.7645 0.7605 0.7732 1.7235 0.7615 1.7177 0.7744 0.7589 0.7642 1.7406 0.7625 1.7627 0.7611 1.7314 0.7692 0.7454 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0204 0.9548 0.8178 0.7246 0.1474 0.3843 0.7337 0.3140 0.5883 0.7344 0.7588 0.7659 0.5473 0.5266 0.2088 0.5878 0.7602 0.1829 0.2293 0.7605 0.7592 0.7678 0 1 0 2 0 3 0 4 3 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 -0.007460555 -781.982886370524 0.40571 0.19947 0.60518 4.28168 -3.06971 1.21197 4.78744 -3.90858 0.87886 1.61478 4.10443 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:-.1427,-.444,-.5531;.6377,-1.5504,-.3359;-.7289,-.0076,.62;.6281,.5938,-1.1399;-1.2485,-.738,-1.5303;-2.1196,-1.3864,-1.2038;2.0594,.9081,-.5495;1.1269,-.0328,2.2024;4.6014,3.5068,-.3799;-3.5536,.0788,1.3939;2.8598,.9908,.0368;3.2117,1.947,.0864;-3.1272,-2.0216,-.8049;-3.577,-1.5185,-.0619;2.6036,.5913,.9558;-2.9401,-2.9148,-.498;3.7725,3.3468,.0815;3.7677,3.9105,.8601;2.0921,-.0187,2.1991;2.3698,-.9348,2.3064;-4.1336,-.6393,1.1256;-5.021,-.275,1.0675;-.9627,-.9222,-2.433; 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 653.9070741508 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 1.844e-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 0.152 sec Total time needed 0.167 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:-.1427,-.444,-.5531;.6377,-1.5504,-.3359;-.7289,-.0076,.62;.6281,.5938,-1.1399;-1.2485,-.738,-1.5303;-2.1196,-1.3864,-1.2038;2.0594,.9081,-.5495;1.1269,-.0328,2.2024;4.6014,3.5068,-.3799;-3.5536,.0788,1.3939;2.8598,.9908,.0368;3.2117,1.947,.0864;-3.1272,-2.0216,-.8049;-3.577,-1.5185,-.0619;2.6036,.5913,.9558;-2.9401,-2.9148,-.498;3.7725,3.3468,.0815;3.7677,3.9105,.8601;2.0921,-.0187,2.1991;2.3698,-.9348,2.3064;-4.1336,-.6393,1.1256;-5.021,-.275,1.0675;-.9627,-.9222,-2.433; -782.04513078 653.90707415 -1435.95220493 -2373.58862362 937.63641869 -1559.39261527 777.34748449 2.00604317 46.000015759804 46.000015759804 92.000031519608 -49.270522133580 -4.186882672544 -53.457404806123 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 -685.5922 -685.1479 -684.8479 -535.9199 -535.1625 -535.1485 -535.0445 -534.8639 -534.5118 -195.8544 -39.3041 -38.1159 -37.7499 -36.3891 -35.4983 -35.1574 -34.9728 -34.7038 -34.3000 -22.1861 -21.8774 -21.5020 -21.1874 -20.9638 -20.8322 -20.8019 -20.3265 -19.6184 -18.8178 -18.6845 -17.7975 -17.3235 -16.8558 -16.5376 -16.4885 -16.2729 -16.0940 -15.7626 -15.6655 -15.5115 -14.9996 -14.9660 -14.8772 -14.7763 -14.4371 -14.2709 -0.9341 -0.6222 -0.3626 0.2364 0.8313 1.6563 1.6895 1.8440 2.1464 4.0927 4.2416 4.4644 4.9768 5.5619 5.8112 6.1440 7.2301 8.1255 9.3633 9.9863 11.6446 16.7059 17.9671 18.1476 18.3497 18.5403 19.1374 19.5791 20.0254 21.0232 21.4518 21.6467 21.8297 22.3549 22.4335 22.7650 22.9659 23.3748 23.8719 24.6697 25.4123 25.8459 26.2890 26.6713 27.1599 27.5713 27.7644 28.0734 28.4083 28.5451 28.8482 28.8924 29.2211 29.9710 30.0252 30.9336 30.9811 31.3685 31.5592 31.8759 32.1599 32.6767 33.1948 33.9013 34.8644 35.7679 36.4389 38.4042 38.9275 41.7855 42.0282 42.5812 42.7048 43.0823 43.2637 43.4379 43.7012 43.8154 43.9023 43.9463 44.0588 44.2581 44.4948 44.6097 44.7305 44.9920 45.5082 45.6151 45.8516 46.1333 46.6613 47.4833 48.2767 48.5522 49.0002 49.3230 49.8060 53.1881 57.0332 60.9568 61.0564 61.4378 61.5198 63.2135 63.9979 65.1377 66.3617 67.8276 68.1695 68.7553 69.0120 69.4575 72.2726 73.9243 74.8014 77.3873 78.5135 84.6411 85.4465 85.6708 267.1903 683.3280 683.7934 686.6118 689.6319 692.8984 693.8401 886.7274 887.4688 896.0483 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 0.737975 -0.357758 -0.380586 -0.403741 -0.759605 0.543440 0.529122 0.479788 0.472868 0.460570 -0.875496 0.515459 -0.863253 0.499447 0.514316 0.470274 -0.828630 0.470861 -0.823892 0.472641 -0.825672 0.462746 0.489127 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 4.2620 9.3578 9.3806 9.4037 8.7596 0.4566 0.4709 0.5202 0.5271 0.5394 8.8755 0.4845 8.8633 0.5006 0.4857 0.5297 8.8286 0.5291 8.8239 0.5274 8.8257 0.5373 0.5109 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 0.7380 -0.3578 -0.3806 -0.4037 -0.7596 0.5434 0.5291 0.4798 0.4729 0.4606 -0.8755 0.5155 -0.8633 0.4994 0.5143 0.4703 -0.8286 0.4709 -0.8239 0.4726 -0.8257 0.4627 0.4891 3.6036 1.0584 1.0240 1.0083 1.8833 0.7065 0.7410 0.7645 0.7605 0.7732 1.7234 0.7613 1.7178 0.7743 0.7590 0.7642 1.7404 0.7625 1.7626 0.7611 1.7314 0.7692 0.7454 3.6036 1.0584 1.0240 1.0083 1.8833 0.7065 0.7410 0.7645 0.7605 0.7732 1.7234 0.7613 1.7178 0.7743 0.7590 0.7642 1.7404 0.7625 1.7626 0.7611 1.7314 0.7692 0.7454 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0204 0.9550 0.8175 0.7250 0.1476 0.3842 0.7337 0.3141 0.5881 0.7344 0.7588 0.7659 0.5473 0.5268 0.2086 0.5878 0.7602 0.1828 0.2292 0.7605 0.7592 0.7679 0 1 0 2 0 3 0 4 3 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 -0.007460427 -781.982886492099 0.40662 0.19590 0.60252 4.28579 -3.06844 1.21735 4.77884 -3.90288 0.87596 1.61625 4.10819 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:-.1427,-.444,-.5531;.6377,-1.5504,-.3359;-.7289,-.0076,.62;.6281,.5938,-1.1399;-1.2485,-.738,-1.5303;-2.1196,-1.3864,-1.2038;2.0594,.9081,-.5495;1.1269,-.0328,2.2024;4.6014,3.5068,-.3799;-3.5536,.0788,1.3939;2.8598,.9908,.0368;3.2117,1.947,.0864;-3.1272,-2.0216,-.8049;-3.577,-1.5185,-.0619;2.6036,.5913,.9558;-2.9401,-2.9148,-.498;3.7725,3.3468,.0815;3.7677,3.9105,.8601;2.0921,-.0187,2.1991;2.3698,-.9348,2.3064;-4.1336,-.6393,1.1256;-5.021,-.275,1.0675;-.9627,-.9222,-2.433; 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 653.9070741508 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 1.844e-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 0.024 sec Total time needed 0.035 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:-.1427,-.444,-.5531;.6377,-1.5504,-.3359;-.7289,-.0076,.62;.6281,.5938,-1.1399;-1.2485,-.738,-1.5303;-2.1196,-1.3864,-1.2038;2.0594,.9081,-.5495;1.1269,-.0328,2.2024;4.6014,3.5068,-.3799;-3.5536,.0788,1.3939;2.8598,.9908,.0368;3.2117,1.947,.0864;-3.1272,-2.0216,-.8049;-3.577,-1.5185,-.0619;2.6036,.5913,.9558;-2.9401,-2.9148,-.498;3.7725,3.3468,.0815;3.7677,3.9105,.8601;2.0921,-.0187,2.1991;2.3698,-.9348,2.3064;-4.1336,-.6393,1.1256;-5.021,-.275,1.0675;-.9627,-.9222,-2.433; -782.04513230 653.90707415 -1435.95220645 -2373.58878180 937.63657535 -1559.39271477 777.34758248 2.00604305 46.000015759490 46.000015759490 92.000031518980 -49.270525077020 -4.186882838544 -53.457407915565 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 -685.5920 -685.1478 -684.8477 -535.9208 -535.1631 -535.1466 -535.0450 -534.8640 -534.5135 -195.8546 -39.3041 -38.1159 -37.7498 -36.3893 -35.4985 -35.1573 -34.9726 -34.7042 -34.3004 -22.1862 -21.8775 -21.5021 -21.1876 -20.9639 -20.8324 -20.8014 -20.3271 -19.6184 -18.8178 -18.6846 -17.7975 -17.3237 -16.8556 -16.5376 -16.4887 -16.2729 -16.0942 -15.7627 -15.6656 -15.5116 -14.9995 -14.9659 -14.8772 -14.7761 -14.4372 -14.2715 -0.9341 -0.6223 -0.3625 0.2363 0.8313 1.6563 1.6896 1.8440 2.1463 4.0927 4.2415 4.4643 4.9768 5.5618 5.8111 6.1440 7.2300 8.1254 9.3632 9.9862 11.6445 16.7059 17.9671 18.1475 18.3497 18.5402 19.1373 19.5790 20.0254 21.0230 21.4519 21.6467 21.8296 22.3549 22.4336 22.7648 22.9656 23.3748 23.8719 24.6696 25.4122 25.8460 26.2890 26.6713 27.1600 27.5711 27.7644 28.0733 28.4081 28.5450 28.8481 28.8921 29.2211 29.9710 30.0252 30.9335 30.9811 31.3685 31.5592 31.8759 32.1598 32.6766 33.1948 33.9012 34.8643 35.7680 36.4388 38.4041 38.9275 41.7855 42.0282 42.5810 42.7047 43.0823 43.2637 43.4379 43.7014 43.8153 43.9022 43.9462 44.0585 44.2583 44.4944 44.6094 44.7305 44.9919 45.5082 45.6149 45.8516 46.1333 46.6612 47.4832 48.2766 48.5523 49.0001 49.3229 49.8059 53.1880 57.0331 60.9570 61.0566 61.4377 61.5193 63.2134 63.9978 65.1376 66.3615 67.8275 68.1699 68.7549 69.0119 69.4574 72.2725 73.9242 74.8013 77.3872 78.5134 84.6411 85.4464 85.6707 267.1901 683.3282 683.7924 686.6125 689.6313 692.8979 693.8398 886.7276 887.4690 896.0484 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 0.737966 -0.357754 -0.380583 -0.403738 -0.759611 0.543440 0.529126 0.479778 0.472872 0.460579 -0.875512 0.515464 -0.863253 0.499450 0.514316 0.470275 -0.828636 0.470863 -0.823865 0.472630 -0.825694 0.462755 0.489130 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 4.2620 9.3578 9.3806 9.4037 8.7596 0.4566 0.4709 0.5202 0.5271 0.5394 8.8755 0.4845 8.8633 0.5005 0.4857 0.5297 8.8286 0.5291 8.8239 0.5274 8.8257 0.5372 0.5109 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 0.7380 -0.3578 -0.3806 -0.4037 -0.7596 0.5434 0.5291 0.4798 0.4729 0.4606 -0.8755 0.5155 -0.8633 0.4995 0.5143 0.4703 -0.8286 0.4709 -0.8239 0.4726 -0.8257 0.4628 0.4891 3.6036 1.0585 1.0240 1.0083 1.8833 0.7065 0.7410 0.7645 0.7605 0.7731 1.7234 0.7613 1.7178 0.7743 0.7590 0.7642 1.7404 0.7625 1.7627 0.7611 1.7314 0.7692 0.7454 3.6036 1.0585 1.0240 1.0083 1.8833 0.7065 0.7410 0.7645 0.7605 0.7731 1.7234 0.7613 1.7178 0.7743 0.7590 0.7642 1.7404 0.7625 1.7627 0.7611 1.7314 0.7692 0.7454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0204 0.9550 0.8175 0.7250 0.1476 0.3842 0.7337 0.3141 0.5881 0.7344 0.7588 0.7659 0.5473 0.5268 0.2086 0.5878 0.7602 0.1828 0.2292 0.7605 0.7592 0.7679 0 1 0 2 0 3 0 4 3 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 -0.007460427 -781.982888008043 0.40662 0.19591 0.60253 4.28579 -3.06845 1.21734 4.77884 -3.90287 0.87597 1.61625 4.10819