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:-.1038,-.3452,-.637;.3283,-1.5554,-.1788;-.5641,.4451,.4115;.9154,.3519,-1.3299;-1.2048,-.5846,-1.6346;-2.1086,-1.1923,-1.3411;2.2946,.647,-.5651;2.0006,-.8604,2.4473;3.8791,3.7177,.8521;-4.8535,-.9496,1.5475;3,.7776,.1218;3.3437,1.7381,.1256;-3.1287,-1.8544,-.9944;-3.4712,-1.593,-.0923;2.5909,.4899,1.033;-2.989,-2.8066,-1.0074;3.862,3.157,.0719;4.6748,3.3253,-.4121;1.8731,.0712,2.2369;.9246,.1853,2.0876;-3.9221,-1.0991,1.3627;-3.4431,-.3575,1.7403;-1.4179,.1506,-2.2208; 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 655.2305696677 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 1.854e-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 0.017 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:1,2,3,4,13,5,6;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:-.1038,-.3452,-.637;.3283,-1.5554,-.1788;-.5641,.4451,.4115;.9154,.3519,-1.3299;-1.2048,-.5846,-1.6346;-2.1086,-1.1923,-1.3411;2.2946,.647,-.5651;2.0006,-.8604,2.4473;3.8791,3.7177,.8521;-4.8535,-.9496,1.5475;3,.7776,.1218;3.3437,1.7381,.1256;-3.1287,-1.8544,-.9944;-3.4712,-1.593,-.0923;2.5909,.4899,1.033;-2.989,-2.8066,-1.0074;3.862,3.157,.0719;4.6748,3.3253,-.4121;1.8731,.0712,2.2369;.9246,.1853,2.0876;-3.9221,-1.0991,1.3627;-3.4431,-.3575,1.7403;-1.4179,.1506,-2.2208; -782.04509074 655.23056967 -1437.27566040 -2376.17604046 938.90038005 -1559.39376770 777.34867696 2.00604158 45.999973279195 45.999973279195 91.999946558389 -49.270736747917 -4.186835307626 -53.457572055544 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 -685.5989 -685.1115 -684.8770 -535.9352 -535.1646 -535.1412 -535.0841 -534.8956 -534.5896 -195.8650 -39.3093 -38.1000 -37.7639 -36.4093 -35.5202 -35.1663 -34.9707 -34.7522 -34.3728 -22.1279 -21.8695 -21.4941 -21.2332 -20.9622 -20.8990 -20.8024 -20.4115 -19.6728 -18.8693 -18.6374 -17.8305 -17.4069 -16.8762 -16.6104 -16.4607 -16.2314 -16.1347 -15.7933 -15.5735 -15.4696 -15.0275 -14.9674 -14.8708 -14.8051 -14.5226 -14.3531 -0.9253 -0.6837 -0.3197 0.1893 0.8328 1.6632 1.6879 1.8211 2.1651 3.9163 4.1423 4.4260 5.1134 5.5929 5.8195 6.0947 7.1900 8.1366 9.3659 9.8607 11.6998 16.6201 18.0360 18.1817 18.4921 18.8928 19.2925 19.4169 20.1024 21.1535 21.2281 21.4512 21.8801 22.2629 22.4385 22.6465 22.8113 23.5905 24.0881 24.7522 25.4116 25.8811 26.2462 26.7627 27.2979 27.5533 27.9433 28.0689 28.3400 28.5801 28.7024 28.9904 29.2390 29.6856 30.2890 30.4350 30.9545 31.1346 31.4475 31.6305 32.1023 32.5661 33.0755 34.0533 34.9222 35.6324 36.6940 38.4313 38.9502 41.7211 42.1986 42.3863 42.7074 43.0523 43.2600 43.3247 43.6837 43.7954 43.8414 43.9054 44.0506 44.3381 44.4095 44.5217 44.7185 45.1566 45.4221 45.6286 45.8590 46.2467 46.5819 47.2676 48.1774 48.5647 49.1829 49.3993 49.8736 53.4818 56.9967 60.7568 61.0247 61.2224 61.4431 63.6164 64.0182 65.1927 66.3088 67.8738 68.0798 68.7028 68.7621 69.4335 72.2811 73.9473 74.7052 77.5322 78.5792 84.5855 85.4603 85.7432 267.1903 683.4078 683.6160 686.8341 689.5868 692.8992 693.7100 886.7352 887.4214 896.1086 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 0.739937 -0.350815 -0.388055 -0.401748 -0.758742 0.546813 0.528346 0.472714 0.470349 0.462453 -0.872960 0.514288 -0.867377 0.498126 0.513813 0.473761 -0.827944 0.472598 -0.826325 0.480212 -0.825944 0.458161 0.488341 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 4.2601 9.3508 9.3881 9.4017 8.7587 0.4532 0.4717 0.5273 0.5297 0.5375 8.8730 0.4857 8.8674 0.5019 0.4862 0.5262 8.8279 0.5274 8.8263 0.5198 8.8259 0.5418 0.5117 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 0.7399 -0.3508 -0.3881 -0.4017 -0.7587 0.5468 0.5283 0.4727 0.4703 0.4625 -0.8730 0.5143 -0.8674 0.4981 0.5138 0.4738 -0.8279 0.4726 -0.8263 0.4802 -0.8259 0.4582 0.4883 3.6002 1.0632 1.0194 1.0124 1.8842 0.7042 0.7425 0.7613 0.7629 0.7694 1.7276 0.7625 1.7139 0.7760 0.7588 0.7613 1.7414 0.7607 1.7621 0.7692 1.7279 0.7735 0.7471 3.6002 1.0632 1.0194 1.0124 1.8842 0.7042 0.7425 0.7613 0.7629 0.7694 1.7276 0.7625 1.7139 0.7760 0.7588 0.7613 1.7414 0.7607 1.7621 0.7692 1.7279 0.7735 0.7471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0239 0.9416 0.8248 0.7209 0.1430 0.3894 0.7335 0.3064 0.5941 0.7592 0.7611 0.7683 0.5494 0.5204 0.2085 0.5958 0.7575 0.1758 0.2362 0.7592 0.7242 0.7702 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 -0.007458293 -781.982377312601 -0.24073 0.30720 0.06647 3.71347 -2.25858 1.45489 5.69175 -4.51706 1.17469 1.87110 4.75597 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:-.1031,-.3456,-.6368;.3301,-1.5569,-.1825;-.5623,.4416,.4147;.9154,.3526,-1.3301;-1.2039,-.5838,-1.6351;-2.1075,-1.1912,-1.341;2.2935,.6463,-.5656;1.9998,-.8608,2.4471;3.8779,3.7184,.8514;-4.856,-.9517,1.5452;2.9992,.7778,.1211;3.3421,1.7388,.1243;-3.1275,-1.854,-.9932;-3.4699,-1.5919,-.0915;2.5904,.4901,1.0322;-2.9865,-2.8067,-1.0047;3.8628,3.1571,.0711;4.6774,3.3245,-.4119;1.8727,.0709,2.2368;.9247,.1852,2.0885;-3.9242,-1.0983,1.362;-3.4474,-.3562,1.7426;-1.4173,.1525,-2.2197; 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 655.2227631349 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 1.856e-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 0.017 sec Total time needed 0.024 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:-.1031,-.3456,-.6368;.3301,-1.5569,-.1825;-.5623,.4416,.4147;.9154,.3526,-1.3301;-1.2039,-.5838,-1.6351;-2.1075,-1.1912,-1.341;2.2935,.6463,-.5656;1.9998,-.8608,2.4471;3.8779,3.7184,.8514;-4.856,-.9517,1.5452;2.9992,.7778,.1211;3.3421,1.7388,.1243;-3.1275,-1.854,-.9932;-3.4699,-1.5919,-.0915;2.5904,.4901,1.0322;-2.9865,-2.8067,-1.0047;3.8628,3.1571,.0711;4.6774,3.3245,-.4119;1.8727,.0709,2.2368;.9247,.1852,2.0885;-3.9242,-1.0983,1.362;-3.4474,-.3562,1.7426;-1.4173,.1525,-2.2197; -782.04511855 655.22276313 -1437.26788168 -2376.16117802 938.89329634 -1559.39047120 777.34535265 2.00604592 45.999973025991 45.999973025991 91.999946051983 -49.270305043917 -4.186803424011 -53.457108467928 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 -685.6011 -685.1243 -684.8743 -535.9340 -535.1662 -535.1384 -535.0884 -534.8898 -534.5882 -195.8690 -39.3118 -38.1037 -37.7665 -36.4072 -35.5182 -35.1593 -34.9685 -34.7521 -34.3699 -22.1266 -21.8688 -21.4955 -21.2319 -20.9550 -20.8922 -20.8031 -20.4118 -19.6744 -18.8733 -18.6374 -17.8286 -17.4066 -16.8747 -16.6117 -16.4616 -16.2325 -16.1341 -15.7976 -15.5726 -15.4694 -15.0276 -14.9675 -14.8718 -14.8035 -14.5231 -14.3525 -0.9261 -0.6857 -0.3184 0.1881 0.8295 1.6569 1.6900 1.8253 2.1684 3.9125 4.1418 4.4233 5.1113 5.5924 5.8209 6.0947 7.1868 8.1323 9.3657 9.8502 11.6946 16.6236 18.0359 18.1807 18.4917 18.8939 19.2912 19.4164 20.0990 21.1497 21.2249 21.4558 21.8760 22.2560 22.4414 22.6472 22.8103 23.5911 24.0885 24.7530 25.4191 25.8791 26.2444 26.7697 27.2970 27.5489 27.9438 28.0745 28.3409 28.5808 28.7052 28.9851 29.2411 29.6816 30.2851 30.4337 30.9482 31.1344 31.4458 31.6290 32.0933 32.5663 33.0714 34.0514 34.9272 35.6407 36.7007 38.4335 38.9577 41.7145 42.1834 42.3857 42.7120 43.0539 43.2629 43.3264 43.6871 43.8007 43.8457 43.9125 44.0513 44.3394 44.4099 44.5228 44.7192 45.1628 45.4144 45.6220 45.8545 46.2484 46.5774 47.2673 48.1861 48.5632 49.1779 49.3973 49.8718 53.4752 56.9903 60.7565 61.0067 61.2393 61.4427 63.6031 64.0195 65.1763 66.3048 67.8457 68.0945 68.7063 68.7642 69.4318 72.3030 73.9426 74.7045 77.5152 78.5657 84.5861 85.4478 85.7429 267.1797 683.4074 683.6156 686.8309 689.5934 692.8987 693.7123 886.7240 887.4201 896.0996 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 0.740119 -0.350660 -0.388082 -0.401879 -0.758629 0.546805 0.528412 0.472640 0.470379 0.462481 -0.872981 0.514286 -0.867430 0.498134 0.513791 0.473713 -0.828042 0.472676 -0.826388 0.480121 -0.826000 0.458181 0.488352 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 4.2599 9.3507 9.3881 9.4019 8.7586 0.4532 0.4716 0.5274 0.5296 0.5375 8.8730 0.4857 8.8674 0.5019 0.4862 0.5263 8.8280 0.5273 8.8264 0.5199 8.8260 0.5418 0.5116 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 0.7401 -0.3507 -0.3881 -0.4019 -0.7586 0.5468 0.5284 0.4726 0.4704 0.4625 -0.8730 0.5143 -0.8674 0.4981 0.5138 0.4737 -0.8280 0.4727 -0.8264 0.4801 -0.8260 0.4582 0.4884 3.6000 1.0633 1.0195 1.0122 1.8844 0.7043 0.7425 0.7614 0.7629 0.7693 1.7276 0.7625 1.7138 0.7760 0.7589 0.7613 1.7412 0.7607 1.7620 0.7693 1.7278 0.7735 0.7471 3.6000 1.0633 1.0195 1.0122 1.8844 0.7043 0.7425 0.7614 0.7629 0.7693 1.7276 0.7625 1.7138 0.7760 0.7589 0.7613 1.7412 0.7607 1.7620 0.7693 1.7278 0.7735 0.7471 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0241 0.9414 0.8243 0.7208 0.1432 0.3896 0.7335 0.3062 0.5938 0.7593 0.7610 0.7682 0.5494 0.5207 0.2085 0.5958 0.7576 0.1758 0.2360 0.7591 0.7242 0.7703 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 -0.007458131 -781.982378804882 -0.25151 0.31321 0.06170 3.72325 -2.26485 1.45840 5.69637 -4.51796 1.17842 1.87601 4.76843 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:-.1031,-.3456,-.6368;.3301,-1.5569,-.1825;-.5623,.4416,.4147;.9154,.3526,-1.3301;-1.2039,-.5838,-1.6351;-2.1075,-1.1912,-1.341;2.2935,.6463,-.5656;1.9998,-.8608,2.4471;3.8779,3.7184,.8514;-4.856,-.9517,1.5452;2.9992,.7778,.1211;3.3421,1.7388,.1243;-3.1275,-1.854,-.9932;-3.4699,-1.5919,-.0915;2.5904,.4901,1.0322;-2.9865,-2.8067,-1.0047;3.8628,3.1571,.0711;4.6774,3.3245,-.4119;1.8727,.0709,2.2368;.9247,.1852,2.0885;-3.9242,-1.0983,1.362;-3.4474,-.3562,1.7426;-1.4173,.1525,-2.2197; 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 655.2227631349 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 1.856e-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 0.053 sec Total time needed 0.059 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:-.1031,-.3456,-.6368;.3301,-1.5569,-.1825;-.5623,.4416,.4147;.9154,.3526,-1.3301;-1.2039,-.5838,-1.6351;-2.1075,-1.1912,-1.341;2.2935,.6463,-.5656;1.9998,-.8608,2.4471;3.8779,3.7184,.8514;-4.856,-.9517,1.5452;2.9992,.7778,.1211;3.3421,1.7388,.1243;-3.1275,-1.854,-.9932;-3.4699,-1.5919,-.0915;2.5904,.4901,1.0322;-2.9865,-2.8067,-1.0047;3.8628,3.1571,.0711;4.6774,3.3245,-.4119;1.8727,.0709,2.2368;.9247,.1852,2.0885;-3.9242,-1.0983,1.362;-3.4474,-.3562,1.7426;-1.4173,.1525,-2.2197; -782.04511054 655.22276313 -1437.26787368 -2376.16068379 938.89281011 -1559.38996407 777.34485353 2.00604655 45.999973025742 45.999973025742 91.999946051484 -49.270290291013 -4.186802736775 -53.457093027788 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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-17.4062 -16.8749 -16.6117 -16.4617 -16.2328 -16.1339 -15.7979 -15.5722 -15.4693 -15.0272 -14.9669 -14.8714 -14.8041 -14.5228 -14.3524 -0.9260 -0.6855 -0.3185 0.1881 0.8298 1.6576 1.6899 1.8251 2.1681 3.9124 4.1419 4.4234 5.1112 5.5925 5.8209 6.0949 7.1870 8.1321 9.3655 9.8501 11.6945 16.6236 18.0359 18.1809 18.4918 18.8941 19.2914 19.4165 20.0991 21.1497 21.2252 21.4560 21.8763 22.2563 22.4414 22.6476 22.8103 23.5911 24.0884 24.7532 25.4192 25.8792 26.2448 26.7691 27.2971 27.5495 27.9436 28.0743 28.3418 28.5808 28.7055 28.9854 29.2413 29.6816 30.2848 30.4336 30.9483 31.1346 31.4457 31.6290 32.0935 32.5663 33.0713 34.0512 34.9272 35.6406 36.7002 38.4335 38.9577 41.7144 42.1833 42.3856 42.7120 43.0538 43.2631 43.3262 43.6870 43.8021 43.8463 43.9136 44.0516 44.3390 44.4099 44.5228 44.7202 45.1627 45.4144 45.6219 45.8544 46.2485 46.5778 47.2678 48.1858 48.5634 49.1781 49.3973 49.8720 53.4750 56.9900 60.7564 61.0079 61.2384 61.4427 63.6030 64.0193 65.1773 66.3047 67.8469 68.0937 68.7062 68.7641 69.4318 72.3038 73.9429 74.7044 77.5151 78.5659 84.5858 85.4475 85.7429 267.1797 683.4090 683.6165 686.8310 689.5940 692.8988 693.7140 886.7234 887.4198 896.0992 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 0.740132 -0.350647 -0.388105 -0.401877 -0.758649 0.546799 0.528411 0.472661 0.470349 0.462481 -0.872976 0.514275 -0.867367 0.498116 0.513796 0.473688 -0.827969 0.472646 -0.826440 0.480141 -0.825999 0.458177 0.488358 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 4.2599 9.3506 9.3881 9.4019 8.7586 0.4532 0.4716 0.5273 0.5297 0.5375 8.8730 0.4857 8.8674 0.5019 0.4862 0.5263 8.8280 0.5274 8.8264 0.5199 8.8260 0.5418 0.5116 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 0.7401 -0.3506 -0.3881 -0.4019 -0.7586 0.5468 0.5284 0.4727 0.4703 0.4625 -0.8730 0.5143 -0.8674 0.4981 0.5138 0.4737 -0.8280 0.4726 -0.8264 0.4801 -0.8260 0.4582 0.4884 3.5999 1.0634 1.0195 1.0122 1.8844 0.7043 0.7425 0.7614 0.7629 0.7693 1.7277 0.7625 1.7139 0.7760 0.7589 0.7613 1.7413 0.7607 1.7619 0.7693 1.7278 0.7735 0.7471 3.5999 1.0634 1.0195 1.0122 1.8844 0.7043 0.7425 0.7614 0.7629 0.7693 1.7277 0.7625 1.7139 0.7760 0.7589 0.7613 1.7413 0.7607 1.7619 0.7693 1.7278 0.7735 0.7471 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0242 0.9414 0.8243 0.7208 0.1432 0.3896 0.7335 0.3062 0.5938 0.7592 0.7611 0.7682 0.5494 0.5207 0.2085 0.5958 0.7576 0.1758 0.2360 0.7591 0.7241 0.7703 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 -0.007458131 -781.982370796450 -0.25151 0.31321 0.06170 3.72325 -2.26492 1.45832 5.69637 -4.51809 1.17828 1.87586 4.76806