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:-.3999,-.473,-.1251;-1.1124,-.1391,-1.2597;.9369,-.7739,-.4565;-.4539,.5332,.8214;-.9806,-1.7092,.5295;-2.1165,-1.6757,.707;2.135,.2878,-.5355;5.4096,.4138,1.1813;1.4427,3.5503,.7851;-3.3652,.177,-1.5876;2.7717,1.0455,-.4574;2.3358,1.7657,.1572;-3.3501,-1.5893,.8232;-3.7438,-1.0314,.0825;3.6862,.738,-.1254;-3.6541,-1.2519,1.6719;1.6142,2.642,1.0541;.7582,2.2402,1.26;5.0613,.2714,.2966;5.7943,.3654,-.318;-4.1556,-.0991,-1.1133;-4.779,-.419,-1.7721;-.6826,-2.5542,.1733; 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 653.5862397000 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 1.950e-02 Time for diagonalization 0.018 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:-.3999,-.473,-.1251;-1.1124,-.1391,-1.2597;.9369,-.7739,-.4565;-.4539,.5332,.8214;-.9806,-1.7092,.5295;-2.1165,-1.6757,.707;2.135,.2878,-.5355;5.4096,.4138,1.1813;1.4427,3.5503,.7851;-3.3652,.177,-1.5876;2.7717,1.0455,-.4574;2.3358,1.7657,.1572;-3.3501,-1.5893,.8232;-3.7438,-1.0314,.0825;3.6862,.738,-.1254;-3.6541,-1.2519,1.6719;1.6142,2.642,1.0541;.7582,2.2402,1.26;5.0613,.2714,.2966;5.7943,.3654,-.318;-4.1556,-.0991,-1.1133;-4.779,-.419,-1.7721;-.6826,-2.5542,.1733; -782.05004271 653.58623970 -1435.63628241 -2372.93020189 937.29391948 -1559.36054680 777.31050408 2.00609736 45.999942942291 45.999942942291 91.999885884582 -49.266595941728 -4.187378532579 -53.453974474308 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 -685.7209 -685.1920 -685.0024 -535.9645 -535.1681 -535.1557 -534.9714 -534.8474 -534.2882 -195.9748 -39.4024 -38.2106 -37.8441 -36.4259 -35.4265 -35.1699 -34.9826 -34.5734 -34.1250 -22.1766 -21.9434 -21.4692 -21.2147 -20.9848 -20.8377 -20.8288 -20.1197 -19.6486 -18.9058 -18.8406 -17.7651 -17.3849 -16.8364 -16.6505 -16.4494 -16.2178 -16.0728 -15.8648 -15.6988 -15.4841 -15.0846 -14.9990 -14.8865 -14.8207 -14.4330 -14.0622 -0.9077 -0.4812 -0.2903 0.4027 0.8911 1.5850 1.6532 2.0178 2.4248 4.1190 4.4394 4.5791 4.8526 5.6395 5.8647 6.1061 6.9685 7.9782 9.5688 9.6753 11.3089 16.6598 17.9729 18.1271 18.4333 18.7894 19.4484 19.6504 20.0995 20.8309 21.3144 21.4186 21.9173 22.1081 22.5640 22.7659 23.1341 23.3373 23.7608 24.4254 25.1230 25.8315 25.9887 26.9836 27.0153 27.3721 27.8460 28.1890 28.4968 28.6905 28.7963 29.0349 29.2858 30.0004 30.1910 30.5859 31.3116 31.4569 31.5215 31.7745 32.3437 33.4517 33.8882 34.3386 35.4825 35.6544 36.4321 37.9104 39.0782 41.4314 41.8806 42.1267 42.4649 42.8295 43.4470 43.5578 43.7541 43.8163 43.8647 43.9529 44.1591 44.4102 44.7147 44.7288 45.1891 45.3375 45.6190 45.9351 46.1514 46.2618 46.7133 47.1534 47.8093 48.5418 48.8710 49.1086 49.8197 52.6567 56.2277 60.4886 61.0089 61.5370 61.8396 63.3502 64.8747 65.3087 66.3234 67.8367 68.0470 68.7991 69.2364 69.6337 72.3782 73.9169 75.0948 76.7503 78.7359 84.4553 85.3943 85.4899 266.7686 683.4567 684.2486 686.8700 689.8595 692.9401 693.8366 886.8320 887.2998 895.4562 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 0.759332 -0.363069 -0.398128 -0.373620 -0.762089 0.542510 0.525938 0.470953 0.471081 0.466537 -0.876139 0.513697 -0.866198 0.499762 0.515534 0.473156 -0.837362 0.481965 -0.829243 0.472752 -0.833261 0.459712 0.486180 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 4.2407 9.3631 9.3981 9.3736 8.7621 0.4575 0.4741 0.5290 0.5289 0.5335 8.8761 0.4863 8.8662 0.5002 0.4845 0.5268 8.8374 0.5180 8.8292 0.5272 8.8333 0.5403 0.5138 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 0.7593 -0.3631 -0.3981 -0.3736 -0.7621 0.5425 0.5259 0.4710 0.4711 0.4665 -0.8761 0.5137 -0.8662 0.4998 0.5155 0.4732 -0.8374 0.4820 -0.8292 0.4728 -0.8333 0.4597 0.4862 3.5648 1.0544 1.0168 1.0377 1.8796 0.7073 0.7459 0.7625 0.7631 0.7774 1.7214 0.7590 1.7140 0.7752 0.7611 0.7621 1.7428 0.7703 1.7393 0.7607 1.7280 0.7724 0.7486 3.5648 1.0544 1.0168 1.0377 1.8796 0.7073 0.7459 0.7625 0.7631 0.7774 1.7214 0.7590 1.7140 0.7752 0.7611 0.7621 1.7428 0.7703 1.7393 0.7607 1.7280 0.7724 0.7486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9886 0.8319 0.9520 0.7212 0.1413 0.3799 0.7359 0.3210 0.5971 0.7604 0.7607 0.7437 0.5169 0.5490 0.2395 0.5773 0.7574 0.1934 0.2075 0.7173 0.7588 0.7708 0 1 0 2 0 3 0 4 2 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 -0.007436432 -781.984814109133 3.80532 -2.26254 1.54278 3.19822 -2.50600 0.69223 2.44391 -2.08258 0.36133 1.72913 4.39511 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:-.3978,-.4691,-.1197;-1.1017,-.1393,-1.2581;.9402,-.7741,-.4482;-.4588,.5396,.8236;-.9837,-1.7023,.5282;-2.1196,-1.6777,.7025;2.1384,.2866,-.5365;5.4089,.4108,1.1815;1.437,3.5459,.7741;-3.3691,.1886,-1.5816;2.7724,1.046,-.4579;2.3357,1.7638,.1576;-3.3535,-1.5969,.8219;-3.7471,-1.0346,.0839;3.6878,.741,-.1276;-3.6502,-1.2531,1.6709;1.6124,2.6419,1.0535;.7599,2.2367,1.2629;5.0608,.2735,.296;5.7964,.3598,-.3172;-4.1565,-.1049,-1.111;-4.7757,-.4232,-1.7732;-.6843,-2.5446,.1665; 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 653.7290566035 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 1.946e-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 0.011 sec Total time needed 0.019 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3978,-.4691,-.1197;-1.1017,-.1393,-1.2581;.9402,-.7741,-.4482;-.4588,.5396,.8236;-.9837,-1.7023,.5282;-2.1196,-1.6777,.7025;2.1384,.2866,-.5365;5.4089,.4108,1.1815;1.437,3.5459,.7741;-3.3691,.1886,-1.5816;2.7724,1.046,-.4579;2.3357,1.7638,.1576;-3.3535,-1.5969,.8219;-3.7471,-1.0346,.0839;3.6878,.741,-.1276;-3.6502,-1.2531,1.6709;1.6124,2.6419,1.0535;.7599,2.2367,1.2629;5.0608,.2735,.296;5.7964,.3598,-.3172;-4.1565,-.1049,-1.111;-4.7757,-.4232,-1.7732;-.6843,-2.5446,.1665; -782.05019356 653.72905660 -1435.77925016 -2373.20573965 937.42648949 -1559.37408971 777.32389615 2.00608022 45.999944592462 45.999944592462 91.999889184924 -49.268243123128 -4.187589040022 -53.455832163150 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 -685.7116 -685.2042 -684.9869 -535.9684 -535.1691 -535.1496 -534.9820 -534.8408 -534.3051 -195.9626 -39.4001 -38.2134 -37.8478 -36.4342 -35.4385 -35.1697 -34.9837 -34.5883 -34.1357 -22.1848 -21.9492 -21.4586 -21.2306 -20.9845 -20.8413 -20.8290 -20.1325 -19.6563 -18.9102 -18.8386 -17.7663 -17.3977 -16.8364 -16.6495 -16.4589 -16.2291 -16.0758 -15.8635 -15.7080 -15.4945 -15.0818 -14.9973 -14.8856 -14.8204 -14.4303 -14.0750 -0.9062 -0.4836 -0.2886 0.3974 0.8887 1.5892 1.6500 2.0355 2.4071 4.1257 4.4351 4.5849 4.8605 5.6572 5.8757 6.1090 6.9606 8.0181 9.5682 9.6822 11.3350 16.6660 17.9829 18.1176 18.4312 18.7658 19.4472 19.6633 20.1030 20.8429 21.3134 21.4016 21.9094 22.1022 22.5588 22.7674 23.1253 23.3359 23.7556 24.4259 25.1184 25.8350 25.9937 27.0063 27.0104 27.3608 27.8576 28.1850 28.4972 28.6821 28.7853 29.0393 29.2729 30.0202 30.1827 30.5842 31.3124 31.4665 31.5336 31.7408 32.3615 33.4517 33.8843 34.3310 35.4474 35.6346 36.4584 37.9061 39.0711 41.4926 41.8348 42.1874 42.4631 42.8257 43.4564 43.5560 43.7499 43.8160 43.8586 43.9650 44.1512 44.3950 44.7113 44.7202 45.1845 45.3534 45.6057 45.9320 46.1577 46.2572 46.7085 47.1365 47.8201 48.5493 48.8974 49.0888 49.8063 52.6801 56.3184 60.5505 61.0038 61.5785 61.8145 63.3825 64.9019 65.3241 66.3327 67.8270 68.0849 68.7724 69.2229 69.6255 72.4237 73.9620 75.0996 76.8532 78.7766 84.4478 85.3692 85.5644 266.8221 683.4584 684.2359 686.8852 689.8656 692.9447 693.8531 886.7997 887.3528 895.4844 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 0.756667 -0.361547 -0.399296 -0.373571 -0.760487 0.541986 0.525912 0.471085 0.470993 0.466731 -0.876105 0.513571 -0.865115 0.499832 0.515766 0.472700 -0.837415 0.482021 -0.829626 0.472887 -0.833564 0.460209 0.486365 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 4.2433 9.3615 9.3993 9.3736 8.7605 0.4580 0.4741 0.5289 0.5290 0.5333 8.8761 0.4864 8.8651 0.5002 0.4842 0.5273 8.8374 0.5180 8.8296 0.5271 8.8336 0.5398 0.5136 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 0.7567 -0.3615 -0.3993 -0.3736 -0.7605 0.5420 0.5259 0.4711 0.4710 0.4667 -0.8761 0.5136 -0.8651 0.4998 0.5158 0.4727 -0.8374 0.4820 -0.8296 0.4729 -0.8336 0.4602 0.4864 3.5684 1.0556 1.0150 1.0380 1.8813 0.7080 0.7460 0.7624 0.7631 0.7770 1.7214 0.7592 1.7158 0.7747 0.7609 0.7623 1.7428 0.7704 1.7388 0.7606 1.7275 0.7719 0.7483 3.5684 1.0556 1.0150 1.0380 1.8813 0.7080 0.7460 0.7624 0.7631 0.7770 1.7214 0.7592 1.7158 0.7747 0.7609 0.7623 1.7428 0.7704 1.7388 0.7606 1.7275 0.7719 0.7483 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9914 0.8300 0.9519 0.7240 0.1413 0.3794 0.7358 0.3222 0.5971 0.7603 0.7609 0.7442 0.5170 0.5489 0.2396 0.5776 0.7579 0.1928 0.2073 0.7169 0.7587 0.7703 0 1 0 2 0 3 0 4 2 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 -0.007439137 -781.984953992540 3.79052 -2.24844 1.54208 3.17995 -2.48798 0.69197 2.40159 -2.05674 0.34485 1.72504 4.38470 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:-.3961,-.4605,-.1102;-1.0817,-.1284,-1.2562;.9454,-.7728,-.428;-.4654,.5493,.8314;-.9883,-1.6896,.5281;-2.124,-1.6742,.7008;2.1444,.2842,-.5371;5.4086,.4052,1.1815;1.4244,3.5375,.7517;-3.3753,.2068,-1.5676;2.7748,1.0464,-.4603;2.3364,1.7616,.1553;-3.3597,-1.6143,.8186;-3.7528,-1.0523,.0788;3.6917,.7451,-.1317;-3.6493,-1.2566,1.6648;1.6099,2.6417,1.0505;.7637,2.2293,1.2686;5.0614,.2764,.2944;5.8014,.3489,-.316;-4.1582,-.1125,-1.1046;-4.7697,-.4294,-1.7741;-.6897,-2.5272,.1536; 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 653.8500162328 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 1.932e-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 0.015 sec Total time needed 0.023 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,13,5,6;11;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3H2HHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;s5;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.3961,-.4605,-.1102;-1.0817,-.1284,-1.2562;.9454,-.7728,-.428;-.4654,.5493,.8314;-.9883,-1.6896,.5281;-2.124,-1.6742,.7008;2.1444,.2842,-.5371;5.4086,.4052,1.1815;1.4244,3.5375,.7517;-3.3753,.2068,-1.5676;2.7748,1.0464,-.4603;2.3364,1.7616,.1553;-3.3597,-1.6143,.8186;-3.7528,-1.0523,.0788;3.6917,.7451,-.1317;-3.6493,-1.2566,1.6648;1.6099,2.6417,1.0505;.7637,2.2293,1.2686;5.0614,.2764,.2944;5.8014,.3489,-.316;-4.1582,-.1125,-1.1046;-4.7697,-.4294,-1.7741;-.6897,-2.5272,.1536; -782.05031467 653.85001623 -1435.90033090 -2373.42720442 937.52687352 -1559.38558416 777.33526949 2.00606565 45.999946218361 45.999946218361 91.999892436723 -49.269440796246 -4.187782089720 -53.457222885966 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 -685.6986 -685.2110 -684.9867 -535.9597 -535.1698 -535.1295 -534.9967 -534.8658 -534.3364 -195.9471 -39.3945 -38.2107 -37.8568 -36.4359 -35.4679 -35.1626 -34.9741 -34.6184 -34.1614 -22.1893 -21.9485 -21.4466 -21.2470 -20.9829 -20.8426 -20.8279 -20.1590 -19.6672 -18.9086 -18.8396 -17.7634 -17.4237 -16.8308 -16.6458 -16.4757 -16.2470 -16.0731 -15.8673 -15.7133 -15.5161 -15.0817 -14.9906 -14.8761 -14.8415 -14.4354 -14.1045 -0.9025 -0.4970 -0.2906 0.3814 0.8750 1.5986 1.6479 2.0608 2.3681 4.1359 4.4267 4.5933 4.8570 5.6507 5.8807 6.1168 6.9551 8.0770 9.5526 9.6873 11.3656 16.6785 18.0016 18.1093 18.4291 18.7019 19.4429 19.6821 20.0998 20.8627 21.3135 21.3760 21.9016 22.0937 22.5490 22.7560 23.1046 23.3430 23.7579 24.4409 25.1003 25.8347 25.9881 27.0048 27.0404 27.3456 27.8608 28.1825 28.4725 28.6729 28.7723 29.0249 29.2538 30.0421 30.1517 30.5879 31.2815 31.4703 31.5567 31.7025 32.3918 33.4289 33.8685 34.3412 35.3886 35.6350 36.5045 37.9334 39.0660 41.5233 41.8084 42.2605 42.4722 42.8381 43.4594 43.5591 43.7479 43.8103 43.8348 43.9893 44.1578 44.3627 44.6780 44.7172 45.1586 45.3628 45.5846 45.9195 46.1309 46.2508 46.6927 47.0996 47.8479 48.5648 48.8993 49.0585 49.7778 52.6789 56.4753 60.6485 60.9991 61.6304 61.7630 63.3703 64.9194 65.2896 66.3302 67.8134 68.1247 68.6962 69.1832 69.5955 72.4648 74.0142 75.0912 77.0010 78.7866 84.4019 85.3520 85.6605 266.8758 683.4628 684.2139 686.9084 689.8558 692.9537 693.8780 886.7552 887.4059 895.4978 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 0.753335 -0.359792 -0.401612 -0.373559 -0.757536 0.541170 0.525717 0.471301 0.470649 0.466948 -0.875701 0.513175 -0.863769 0.499487 0.516081 0.472381 -0.837273 0.482053 -0.830307 0.473128 -0.833345 0.460760 0.486708 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 4.2467 9.3598 9.4016 9.3736 8.7575 0.4588 0.4743 0.5287 0.5294 0.5331 8.8757 0.4868 8.8638 0.5005 0.4839 0.5276 8.8373 0.5179 8.8303 0.5269 8.8333 0.5392 0.5133 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 0.7533 -0.3598 -0.4016 -0.3736 -0.7575 0.5412 0.5257 0.4713 0.4706 0.4669 -0.8757 0.5132 -0.8638 0.4995 0.5161 0.4724 -0.8373 0.4821 -0.8303 0.4731 -0.8333 0.4608 0.4867 3.5728 1.0573 1.0114 1.0383 1.8846 0.7089 0.7462 0.7622 0.7634 0.7764 1.7219 0.7599 1.7184 0.7748 0.7606 0.7624 1.7432 0.7707 1.7380 0.7604 1.7279 0.7714 0.7479 3.5728 1.0573 1.0114 1.0383 1.8846 0.7089 0.7462 0.7622 0.7634 0.7764 1.7219 0.7599 1.7184 0.7748 0.7606 0.7624 1.7432 0.7707 1.7380 0.7604 1.7279 0.7714 0.7479 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9951 0.8263 0.9513 0.7291 0.1414 0.3781 0.7357 0.3245 0.5974 0.7601 0.7612 0.7450 0.5174 0.5489 0.2399 0.5778 0.7584 0.1929 0.2070 0.7162 0.7584 0.7698 0 1 0 2 0 3 0 4 2 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 -0.007444076 -781.985060393986 3.75579 -2.22934 1.52644 3.11635 -2.43853 0.67781 2.30517 -1.99968 0.30549 1.69788 4.31566 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:-.3956,-.4555,-.1036;-1.0684,-.1199,-1.2561;.9497,-.7698,-.4091;-.4719,.5536,.8386;-.9912,-1.6849,.528;-2.1279,-1.6766,.6968;2.1472,.2847,-.5362;5.4092,.4016,1.1802;1.4143,3.5329,.7385;-3.3776,.2127,-1.5607;2.7772,1.0476,-.4626;2.3389,1.762,.1533;-3.3641,-1.6219,.8159;-3.7563,-1.0554,.0787;3.6947,.7467,-.1346;-3.651,-1.2638,1.6629;1.6086,2.6422,1.0473;.7662,2.2244,1.2707;5.063,.2763,.2923;5.8046,.3433,-.3165;-4.1595,-.114,-1.1025;-4.7663,-.4322,-1.7758;-.6917,-2.5192,.1468; 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 653.7636881021 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 1.933e-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 0.012 sec Total time needed 0.020 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:-.3956,-.4555,-.1036;-1.0684,-.1199,-1.2561;.9497,-.7698,-.4091;-.4719,.5536,.8386;-.9912,-1.6849,.528;-2.1279,-1.6766,.6968;2.1472,.2847,-.5362;5.4092,.4016,1.1802;1.4143,3.5329,.7385;-3.3776,.2127,-1.5607;2.7772,1.0476,-.4626;2.3389,1.762,.1533;-3.3641,-1.6219,.8159;-3.7563,-1.0554,.0787;3.6947,.7467,-.1346;-3.651,-1.2638,1.6629;1.6086,2.6422,1.0473;.7662,2.2244,1.2707;5.063,.2763,.2923;5.8046,.3433,-.3165;-4.1595,-.114,-1.1025;-4.7663,-.4322,-1.7758;-.6917,-2.5192,.1468; -782.05027319 653.76368810 -1435.81396129 -2373.24175855 937.42779726 -1559.38439001 777.33411683 2.00606709 45.999950472507 45.999950472507 91.999900945014 -49.269257324341 -4.187760030448 -53.457017354788 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 -685.6913 -685.2149 -684.9904 -535.9594 -535.1695 -535.1205 -535.0133 -534.8683 -534.3562 -195.9516 -39.3909 -38.2083 -37.8591 -36.4360 -35.4806 -35.1596 -34.9683 -34.6351 -34.1790 -22.1908 -21.9463 -21.4389 -21.2510 -20.9850 -20.8364 -20.8272 -20.1770 -19.6725 -18.9052 -18.8410 -17.7632 -17.4356 -16.8295 -16.6441 -16.4822 -16.2543 -16.0735 -15.8717 -15.7140 -15.5297 -15.0839 -14.9877 -14.8698 -14.8520 -14.4426 -14.1219 -0.9008 -0.5059 -0.2918 0.3724 0.8682 1.6029 1.6501 2.0680 2.3487 4.1349 4.4205 4.5967 4.8538 5.6407 5.8752 6.1175 6.9338 8.0940 9.5388 9.6756 11.3586 16.6745 18.0035 18.1058 18.4300 18.6871 19.4314 19.6878 20.0930 20.8719 21.3135 21.3727 21.9009 22.0972 22.5443 22.7494 23.0961 23.3506 23.7537 24.4424 25.0984 25.8361 25.9889 27.0090 27.0590 27.3423 27.8599 28.1856 28.4620 28.6493 28.7741 29.0211 29.2391 30.0423 30.1242 30.5957 31.2499 31.4619 31.5640 31.6866 32.4008 33.3950 33.8479 34.3487 35.3629 35.6502 36.5415 37.9415 39.0754 41.5126 41.8129 42.2630 42.4788 42.8364 43.4543 43.5536 43.7483 43.8035 43.8313 43.9988 44.1695 44.3367 44.6574 44.7194 45.1299 45.3447 45.5719 45.9035 46.0982 46.2393 46.6760 47.0776 47.8587 48.5728 48.8839 49.0539 49.7657 52.6596 56.5116 60.6833 61.0043 61.6428 61.7473 63.3391 64.9018 65.2888 66.3034 67.8164 68.1324 68.6431 69.1720 69.5778 72.4686 74.0197 75.0764 77.0319 78.7594 84.3682 85.3463 85.6589 266.8615 683.4658 684.1995 686.9121 689.8499 692.9491 693.8749 886.7353 887.4042 895.4830 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 0.753092 -0.359620 -0.402647 -0.373543 -0.756671 0.540648 0.525556 0.471379 0.470472 0.466998 -0.875462 0.512919 -0.863033 0.499324 0.516178 0.472280 -0.837156 0.482018 -0.830566 0.473241 -0.833273 0.461084 0.486784 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 4.2469 9.3596 9.4026 9.3735 8.7567 0.4594 0.4744 0.5286 0.5295 0.5330 8.8755 0.4871 8.8630 0.5007 0.4838 0.5277 8.8372 0.5180 8.8306 0.5268 8.8333 0.5389 0.5132 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 0.7531 -0.3596 -0.4026 -0.3735 -0.7567 0.5406 0.5256 0.4714 0.4705 0.4670 -0.8755 0.5129 -0.8630 0.4993 0.5162 0.4723 -0.8372 0.4820 -0.8306 0.4732 -0.8333 0.4611 0.4868 3.5732 1.0576 1.0098 1.0384 1.8858 0.7095 0.7463 0.7622 0.7635 0.7761 1.7223 0.7602 1.7196 0.7747 0.7604 0.7625 1.7434 0.7709 1.7376 0.7604 1.7280 0.7712 0.7477 3.5732 1.0576 1.0098 1.0384 1.8858 0.7095 0.7463 0.7622 0.7635 0.7761 1.7223 0.7602 1.7196 0.7747 0.7604 0.7625 1.7434 0.7709 1.7376 0.7604 1.7280 0.7712 0.7477 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9960 0.8245 0.9510 0.7305 0.1416 0.3777 0.7357 0.3254 0.5975 0.7600 0.7614 0.7454 0.5178 0.5489 0.2400 0.5779 0.7585 0.1928 0.2068 0.7158 0.7583 0.7695 0 1 0 2 0 3 0 4 2 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 -0.007445001 -781.985082573385 3.73398 -2.21915 1.51484 3.06673 -2.40805 0.65868 2.23252 -1.94944 0.28308 1.67592 4.25986 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:-.3912,-.4454,-.088;-1.0363,-.1045,-1.2556;.9624,-.7631,-.3631;-.4855,.5625,.8548;-.9971,-1.6767,.5282;-2.1354,-1.6751,.6933;2.1539,.2866,-.5317;5.4112,.3929,1.1755;1.3902,3.5231,.7136;-3.3819,.2262,-1.5473;2.7833,1.0513,-.4688;2.3443,1.7655,.1465;-3.3725,-1.6374,.809;-3.7644,-1.0651,.0753;3.7019,.7523,-.1413;-3.662,-1.2849,1.6573;1.6046,2.6428,1.0392;.7701,2.2126,1.2719;5.0666,.2738,.2862;5.8105,.3317,-.32;-4.162,-.1146,-1.0983;-4.7602,-.4342,-1.7793;-.6984,-2.5057,.1346; 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 653.4915269438 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 1.928e-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 0.015 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:-.3912,-.4454,-.088;-1.0363,-.1045,-1.2556;.9624,-.7631,-.3631;-.4855,.5625,.8548;-.9971,-1.6767,.5282;-2.1354,-1.6751,.6933;2.1539,.2866,-.5317;5.4112,.3929,1.1755;1.3902,3.5231,.7136;-3.3819,.2262,-1.5473;2.7833,1.0513,-.4688;2.3443,1.7655,.1465;-3.3725,-1.6374,.809;-3.7644,-1.0651,.0753;3.7019,.7523,-.1413;-3.662,-1.2849,1.6573;1.6046,2.6428,1.0392;.7701,2.2126,1.2719;5.0666,.2738,.2862;5.8105,.3317,-.32;-4.162,-.1146,-1.0983;-4.7602,-.4342,-1.7793;-.6984,-2.5057,.1346; -782.05009974 653.49152694 -1435.54162668 -2372.68097495 937.13934827 -1559.37839362 777.32829388 2.00607440 45.999965581677 45.999965581677 91.999931163355 -49.268297665702 -4.187616659674 -53.455914325375 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 -685.6926 -685.2257 -684.9979 -535.9534 -535.1643 -535.1085 -535.0302 -534.8952 -534.3874 -195.9662 -39.3839 -38.2073 -37.8592 -36.4307 -35.5014 -35.1526 -34.9549 -34.6594 -34.2104 -22.1890 -21.9366 -21.4254 -21.2484 -20.9873 -20.8463 -20.8099 -20.2069 -19.6782 -18.8977 -18.8427 -17.7642 -17.4534 -16.8279 -16.6409 -16.4947 -16.2659 -16.0715 -15.8782 -15.7179 -15.5521 -15.0892 -14.9817 -14.8716 -14.8562 -14.4549 -14.1537 -0.8965 -0.5259 -0.2935 0.3555 0.8540 1.6122 1.6565 2.0827 2.3058 4.1299 4.4004 4.5978 4.8504 5.6164 5.8595 6.1211 6.9167 8.1045 9.5100 9.6474 11.3318 16.6522 18.0086 18.1093 18.4368 18.6623 19.4039 19.6946 20.0795 20.8888 21.2984 21.3765 21.9015 22.1091 22.5335 22.7338 23.0750 23.3725 23.7514 24.4507 25.0800 25.8334 25.9804 27.0217 27.0950 27.3379 27.8475 28.1955 28.4447 28.5973 28.7870 29.0203 29.2163 30.0343 30.0689 30.6172 31.1802 31.4518 31.5666 31.6690 32.4184 33.3099 33.7869 34.3651 35.3033 35.6867 36.6359 37.9697 39.1010 41.5005 41.8323 42.2372 42.4967 42.8284 43.4386 43.5355 43.7422 43.7830 43.8290 44.0143 44.1979 44.2906 44.6175 44.7272 45.0618 45.2887 45.5408 45.8451 46.0328 46.2128 46.6507 47.0594 47.8789 48.5974 48.8495 49.0428 49.7403 52.6230 56.5230 60.7255 61.0184 61.6694 61.7056 63.2768 64.8255 65.2808 66.2434 67.8259 68.1358 68.5334 69.1415 69.5414 72.4481 74.0222 75.0386 77.0893 78.6783 84.2957 85.3339 85.6244 266.7978 683.4793 684.1659 686.9178 689.8161 692.9375 693.8674 886.6946 887.3760 895.4496 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 0.754560 -0.360023 -0.404621 -0.373625 -0.756023 0.540096 0.525271 0.471442 0.470120 0.466962 -0.874867 0.512379 -0.862469 0.499098 0.516160 0.472431 -0.837172 0.482022 -0.830805 0.473369 -0.832673 0.461503 0.486866 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 4.2454 9.3600 9.4046 9.3736 8.7560 0.4599 0.4747 0.5286 0.5299 0.5330 8.8749 0.4876 8.8625 0.5009 0.4838 0.5276 8.8372 0.5180 8.8308 0.5266 8.8327 0.5385 0.5131 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 0.7546 -0.3600 -0.4046 -0.3736 -0.7560 0.5401 0.5253 0.4714 0.4701 0.4670 -0.8749 0.5124 -0.8625 0.4991 0.5162 0.4724 -0.8372 0.4820 -0.8308 0.4734 -0.8327 0.4615 0.4869 3.5714 1.0573 1.0069 1.0387 1.8867 0.7100 0.7464 0.7621 0.7637 0.7756 1.7234 0.7608 1.7209 0.7747 0.7604 0.7623 1.7436 0.7713 1.7374 0.7603 1.7287 0.7708 0.7475 3.5714 1.0573 1.0069 1.0387 1.8867 0.7100 0.7464 0.7621 0.7637 0.7756 1.7234 0.7608 1.7209 0.7747 0.7604 0.7623 1.7436 0.7713 1.7374 0.7603 1.7287 0.7708 0.7475 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9973 0.8210 0.9498 0.7321 0.1419 0.3767 0.7357 0.3269 0.5975 0.7599 0.7618 0.7465 0.5186 0.5490 0.2400 0.5781 0.7585 0.1927 0.2067 0.7148 0.7582 0.7692 0 1 0 2 0 3 0 4 2 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 -0.007445486 -781.985077685234 3.65676 -2.18033 1.47644 2.96911 -2.34753 0.62159 2.06404 -1.82604 0.23800 1.61953 4.11652 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:-.3822,-.4353,-.068;-.9916,-.0901,-1.2553;.9814,-.7545,-.3025;-.502,.5719,.8738;-1.0036,-1.6697,.5284;-2.1439,-1.6736,.6891;2.1616,.2904,-.5243;5.4142,.3817,1.1675;1.3591,3.5123,.6896;-3.3869,.2424,-1.5353;2.7905,1.0575,-.4765;2.3507,1.7719,.1377;-3.3808,-1.6511,.8002;-3.7732,-1.0718,.0723;3.71,.76,-.1495;-3.6794,-1.3151,1.6523;1.5966,2.6427,1.0283;.7713,2.1977,1.269;5.0703,.2689,.2772;5.8157,.3182,-.3275;-4.1651,-.1127,-1.0952;-4.7549,-.4327,-1.7838;-.7057,-2.494,.1247; 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 653.1341285855 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 1.923e-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 0.017 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:-.3822,-.4353,-.068;-.9916,-.0901,-1.2553;.9814,-.7545,-.3025;-.502,.5719,.8738;-1.0036,-1.6697,.5284;-2.1439,-1.6736,.6891;2.1616,.2904,-.5243;5.4142,.3817,1.1675;1.3591,3.5123,.6896;-3.3869,.2424,-1.5353;2.7905,1.0575,-.4765;2.3507,1.7719,.1377;-3.3808,-1.6511,.8002;-3.7732,-1.0718,.0723;3.71,.76,-.1495;-3.6794,-1.3151,1.6523;1.5966,2.6427,1.0283;.7713,2.1977,1.269;5.0703,.2689,.2772;5.8157,.3182,-.3275;-4.1651,-.1127,-1.0952;-4.7549,-.4327,-1.7838;-.7057,-2.494,.1247; -782.04976542 653.13412859 -1435.18389400 -2371.95899430 936.77510030 -1559.36451974 777.31475432 2.00609150 45.999989966614 45.999989966614 91.999979933228 -49.266534472134 -4.187370453035 -53.453904925169 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 -685.6957 -685.2403 -684.9968 -535.9447 -535.1576 -535.0905 -535.0423 -534.9181 -534.4227 -195.9882 -39.3736 -38.2060 -37.8514 -36.4214 -35.5153 -35.1427 -34.9369 -34.6774 -34.2399 -22.1814 -21.9232 -21.4117 -21.2377 -20.9867 -20.8699 -20.7771 -20.2355 -19.6807 -18.8888 -18.8375 -17.7668 -17.4632 -16.8250 -16.6349 -16.5035 -16.2733 -16.0668 -15.8781 -15.7218 -15.5702 -15.0908 -14.9739 -14.8834 -14.8371 -14.4675 -14.1872 -0.8901 -0.5500 -0.2907 0.3379 0.8362 1.6249 1.6644 2.1015 2.2569 4.1182 4.3780 4.5952 4.8527 5.5939 5.8433 6.1259 6.9059 8.0997 9.4757 9.6179 11.2962 16.6101 18.0083 18.1217 18.4542 18.6624 19.3676 19.6953 20.0681 20.9026 21.2679 21.3939 21.9030 22.1302 22.5224 22.7174 23.0473 23.3997 23.7504 24.4511 25.0516 25.8319 25.9727 27.0389 27.1406 27.3483 27.8349 28.2131 28.4333 28.5299 28.8079 29.0312 29.1992 29.9914 30.0357 30.6490 31.0914 31.4381 31.5549 31.6824 32.4356 33.2067 33.6981 34.3852 35.2218 35.7211 36.7664 37.9879 39.1361 41.4848 41.8676 42.1971 42.5231 42.8164 43.4182 43.5077 43.7323 43.7748 43.8307 44.0295 44.2333 44.2483 44.5823 44.7401 44.9701 45.2235 45.5160 45.7492 45.9640 46.1983 46.6386 47.0685 47.8886 48.6364 48.8141 49.0372 49.7193 52.5843 56.4841 60.7490 61.0333 61.6493 61.7150 63.2050 64.7022 65.2658 66.1681 67.8337 68.1358 68.4210 69.1015 69.5047 72.4084 74.0066 74.9889 77.1437 78.5871 84.2055 85.3226 85.5672 266.6934 683.5021 684.1144 686.9236 689.7695 692.9195 693.8502 886.6511 887.3341 895.4092 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 0.757658 -0.360908 -0.406570 -0.373772 -0.756471 0.539896 0.524994 0.471464 0.469713 0.466849 -0.874079 0.511841 -0.862437 0.499139 0.515957 0.472843 -0.837465 0.482082 -0.830954 0.473453 -0.831987 0.461952 0.486801 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 4.2423 9.3609 9.4066 9.3738 8.7565 0.4601 0.4750 0.5285 0.5303 0.5332 8.8741 0.4882 8.8624 0.5009 0.4840 0.5272 8.8375 0.5179 8.8310 0.5265 8.8320 0.5380 0.5132 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 0.7577 -0.3609 -0.4066 -0.3738 -0.7565 0.5399 0.5250 0.4715 0.4697 0.4668 -0.8741 0.5118 -0.8624 0.4991 0.5160 0.4728 -0.8375 0.4821 -0.8310 0.4735 -0.8320 0.4620 0.4868 3.5676 1.0564 1.0044 1.0392 1.8864 0.7102 0.7464 0.7621 0.7640 0.7750 1.7249 0.7613 1.7211 0.7745 0.7606 0.7620 1.7434 0.7718 1.7372 0.7602 1.7293 0.7703 0.7473 3.5676 1.0564 1.0044 1.0392 1.8864 0.7102 0.7464 0.7621 0.7640 0.7750 1.7249 0.7613 1.7211 0.7745 0.7606 0.7620 1.7434 0.7718 1.7372 0.7602 1.7293 0.7703 0.7473 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9985 0.8174 0.9481 0.7322 0.1424 0.3757 0.7359 0.3280 0.5974 0.7599 0.7622 0.7480 0.5196 0.5493 0.2397 0.5783 0.7581 0.1923 0.2066 0.7133 0.7581 0.7688 0 1 0 2 0 3 0 4 2 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 -0.007444081 -781.984989835973 3.53213 -2.11302 1.41911 2.86419 -2.28800 0.57618 1.85577 -1.66479 0.19098 1.54348 3.92321 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:-.3755,-.434,-.0622;-.9736,-.0891,-1.2547;.9897,-.7522,-.283;-.5036,.5735,.8777;-1.0037,-1.6692,.5286;-2.1442,-1.67,.6905;2.1635,.2917,-.5194;5.4156,.3772,1.1634;1.3477,3.5098,.6887;-3.3882,.2464,-1.5362;2.7918,1.0601,-.4788;2.351,1.7756,.1339;-3.3805,-1.6508,.7973;-3.774,-1.0699,.0719;3.7114,.7634,-.1513;-3.6891,-1.3297,1.6518;1.5903,2.6415,1.0239;.7672,2.1926,1.2635;5.0703,.2654,.2735;5.8147,.3139,-.3325;-4.1656,-.1094,-1.096;-4.7558,-.4278,-1.7847;-.7074,-2.4944,.1262; 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 653.2234944150 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 1.919e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 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:-.3755,-.434,-.0622;-.9736,-.0891,-1.2547;.9897,-.7522,-.283;-.5036,.5735,.8777;-1.0037,-1.6692,.5286;-2.1442,-1.67,.6905;2.1635,.2917,-.5194;5.4156,.3772,1.1634;1.3477,3.5098,.6887;-3.3882,.2464,-1.5362;2.7918,1.0601,-.4788;2.351,1.7756,.1339;-3.3805,-1.6508,.7973;-3.774,-1.0699,.0719;3.7114,.7634,-.1513;-3.6891,-1.3297,1.6518;1.5903,2.6415,1.0239;.7672,2.1926,1.2635;5.0703,.2654,.2735;5.8147,.3139,-.3325;-4.1656,-.1094,-1.096;-4.7558,-.4278,-1.7847;-.7074,-2.4944,.1262; -782.04970750 653.22349442 -1435.27320192 -2372.14133266 936.86813074 -1559.37079876 777.32109126 2.00608322 45.999997173168 45.999997173168 91.999994346336 -49.267385383403 -4.187454637569 -53.454840020972 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 -685.7034 -685.2442 -684.9871 -535.9344 -535.1522 -535.0838 -535.0291 -534.9254 -534.4268 -195.9841 -39.3817 -38.2123 -37.8490 -36.4136 -35.5118 -35.1400 -34.9368 -34.6736 -34.2456 -22.1750 -21.9186 -21.4135 -21.2283 -20.9837 -20.8852 -20.7714 -20.2400 -19.6853 -18.8932 -18.8386 -17.7689 -17.4582 -16.8242 -16.6347 -16.5037 -16.2728 -16.0617 -15.8734 -15.7234 -15.5687 -15.0874 -14.9694 -14.8792 -14.8313 -14.4675 -14.1935 -0.8823 -0.5529 -0.2799 0.3389 0.8313 1.6394 1.6692 2.1196 2.2504 4.1198 4.3760 4.5985 4.8665 5.5990 5.8451 6.1370 6.9241 8.0913 9.4860 9.6265 11.3146 16.5848 18.0041 18.1352 18.4681 18.6899 19.3599 19.6843 20.0737 20.9060 21.2600 21.4030 21.9077 22.1474 22.5273 22.7157 23.0418 23.4112 23.7605 24.4468 25.0378 25.8296 25.9664 27.0460 27.1562 27.3553 27.8248 28.2271 28.4340 28.5094 28.8206 29.0383 29.2029 29.9772 30.0291 30.6595 31.0673 31.4396 31.5637 31.6969 32.4411 33.1858 33.6748 34.4019 35.1943 35.7378 36.8196 38.0066 39.1642 41.4977 41.9116 42.2105 42.5398 42.8300 43.4147 43.4994 43.7325 43.7794 43.8326 44.0322 44.2318 44.2618 44.5793 44.7486 44.9492 45.2487 45.5205 45.7296 45.9494 46.2028 46.6605 47.1016 47.8898 48.6558 48.8154 49.0473 49.7278 52.5938 56.4663 60.7525 61.0419 61.6423 61.7749 63.2270 64.6751 65.2671 66.1704 67.8405 68.1739 68.4239 69.1040 69.5292 72.3809 73.9957 75.0022 77.1719 78.5857 84.2202 85.3495 85.5856 266.6996 683.5226 684.0966 686.9280 689.7534 692.9173 693.8423 886.6724 887.3487 895.4317 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 0.757646 -0.360380 -0.406017 -0.373605 -0.757481 0.540397 0.524985 0.471407 0.469632 0.466698 -0.873771 0.511836 -0.863221 0.499429 0.515681 0.473207 -0.838125 0.482251 -0.830840 0.473382 -0.831717 0.461981 0.486625 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 4.2424 9.3604 9.4060 9.3736 8.7575 0.4596 0.4750 0.5286 0.5304 0.5333 8.8738 0.4882 8.8632 0.5006 0.4843 0.5268 8.8381 0.5177 8.8308 0.5266 8.8317 0.5380 0.5134 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 0.7576 -0.3604 -0.4060 -0.3736 -0.7575 0.5404 0.5250 0.4714 0.4696 0.4667 -0.8738 0.5118 -0.8632 0.4994 0.5157 0.4732 -0.8381 0.4823 -0.8308 0.4734 -0.8317 0.4620 0.4866 3.5676 1.0570 1.0050 1.0395 1.8851 0.7096 0.7462 0.7622 0.7640 0.7747 1.7256 0.7613 1.7199 0.7743 0.7608 0.7618 1.7426 0.7719 1.7373 0.7603 1.7294 0.7703 0.7475 3.5676 1.0570 1.0050 1.0395 1.8851 0.7096 0.7462 0.7622 0.7640 0.7747 1.7256 0.7613 1.7199 0.7743 0.7608 0.7618 1.7426 0.7719 1.7373 0.7603 1.7294 0.7703 0.7475 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0002 0.8178 0.9473 0.7309 0.1426 0.3755 0.7360 0.3274 0.5972 0.7600 0.7624 0.7488 0.5200 0.5496 0.2394 0.5784 0.7576 0.1919 0.2066 0.7124 0.7582 0.7688 0 1 0 2 0 3 0 4 2 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 -0.007443687 -781.984982265413 3.45832 -2.07108 1.38724 2.84445 -2.28297 0.56148 1.80014 -1.61452 0.18563 1.50803 3.83312 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:-.3657,-.4374,-.0609;-.9567,-.0979,-1.2556;.9982,-.7541,-.2719;-.5007,.5722,.8745;-1.0002,-1.6709,.5295;-2.1403,-1.6653,.6936;2.1627,.2933,-.5136;5.4176,.3725,1.1582;1.3334,3.5105,.6928;-3.3885,.2516,-1.5437;2.7898,1.0631,-.478;2.3478,1.7797,.133;-3.3751,-1.6433,.7958;-3.7704,-1.0635,.0721;3.7089,.7664,-.1503;-3.6967,-1.3407,1.6525;1.5809,2.641,1.0213;.7606,2.1862,1.2588;5.0676,.2614,.27;5.809,.3108,-.3401;-4.1647,-.1031,-1.0984;-4.7603,-.4171,-1.7837;-.705,-2.5005,.1361; 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 653.6049041902 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 1.912e-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 0.038 sec Total time needed 0.046 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:-.3657,-.4374,-.0609;-.9567,-.0979,-1.2556;.9982,-.7541,-.2719;-.5007,.5722,.8745;-1.0002,-1.6709,.5295;-2.1403,-1.6653,.6936;2.1627,.2933,-.5136;5.4176,.3725,1.1582;1.3334,3.5105,.6928;-3.3885,.2516,-1.5437;2.7898,1.0631,-.478;2.3478,1.7797,.133;-3.3751,-1.6433,.7958;-3.7704,-1.0635,.0721;3.7089,.7664,-.1503;-3.6967,-1.3407,1.6525;1.5809,2.641,1.0213;.7606,2.1862,1.2588;5.0676,.2614,.27;5.809,.3108,-.3401;-4.1647,-.1031,-1.0984;-4.7603,-.4171,-1.7837;-.705,-2.5005,.1361; -782.04974976 653.60490419 -1435.65465396 -2372.91703182 937.26237787 -1559.38331682 777.33356705 2.00606713 45.999999548679 45.999999548679 91.999999097357 -49.269070897131 -4.187697322996 -53.456768220127 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 -685.7152 -685.2398 -684.9756 -535.9284 -535.1434 -535.0666 -535.0033 -534.9291 -534.4179 -195.9617 -39.4040 -38.2254 -37.8528 -36.4079 -35.5016 -35.1293 -34.9259 -34.6570 -34.2378 -22.1701 -21.9198 -21.4210 -21.2203 -20.9728 -20.9041 -20.7594 -20.2274 -19.6959 -18.9051 -18.8468 -17.7675 -17.4454 -16.8186 -16.6372 -16.5009 -16.2685 -16.0554 -15.8674 -15.7246 -15.5569 -15.0818 -14.9610 -14.8670 -14.8196 -14.4618 -14.1877 -0.8740 -0.5498 -0.2710 0.3434 0.8302 1.6558 1.6726 2.1401 2.2498 4.1309 4.3867 4.5994 4.8898 5.6247 5.8590 6.1592 6.9563 8.0930 9.5293 9.6603 11.3746 16.5605 17.9955 18.1494 18.4867 18.7366 19.3574 19.6683 20.0892 20.9114 21.2510 21.4037 21.9118 22.1552 22.5312 22.7168 23.0388 23.4145 23.7748 24.4365 25.0337 25.8291 25.9591 27.0514 27.1691 27.3645 27.8194 28.2439 28.4354 28.4996 28.8405 29.0468 29.2102 29.9812 30.0184 30.6632 31.0565 31.4523 31.5781 31.7102 32.4418 33.1923 33.6599 34.4236 35.1713 35.7578 36.8607 38.0380 39.2044 41.5408 41.9646 42.2565 42.5600 42.8601 43.4195 43.5051 43.7440 43.7968 43.8437 44.0362 44.2439 44.2833 44.5928 44.7604 44.9525 45.3275 45.5414 45.7639 45.9563 46.2255 46.7070 47.1604 47.8957 48.6745 48.8397 49.0757 49.7579 52.6384 56.4738 60.7553 61.0444 61.6305 61.8273 63.3147 64.7108 65.2779 66.2128 67.8389 68.1932 68.4778 69.0979 69.5893 72.3552 73.9944 75.0591 77.2151 78.6438 84.3109 85.3993 85.6659 266.7819 683.5504 684.0791 686.9400 689.7456 692.9234 693.8311 886.7311 887.4087 895.5046 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 0.755109 -0.358413 -0.404040 -0.373367 -0.758756 0.541431 0.525212 0.471300 0.469603 0.466425 -0.873900 0.511967 -0.864659 0.500010 0.515371 0.473723 -0.838675 0.482327 -0.830605 0.473192 -0.831409 0.461827 0.486328 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 4.2449 9.3584 9.4040 9.3734 8.7588 0.4586 0.4748 0.5287 0.5304 0.5336 8.8739 0.4880 8.8647 0.5000 0.4846 0.5263 8.8387 0.5177 8.8306 0.5268 8.8314 0.5382 0.5137 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 0.7551 -0.3584 -0.4040 -0.3734 -0.7588 0.5414 0.5252 0.4713 0.4696 0.4664 -0.8739 0.5120 -0.8647 0.5000 0.5154 0.4737 -0.8387 0.4823 -0.8306 0.4732 -0.8314 0.4618 0.4863 3.5708 1.0590 1.0075 1.0397 1.8832 0.7085 0.7458 0.7623 0.7641 0.7746 1.7254 0.7611 1.7174 0.7739 0.7612 0.7615 1.7419 0.7722 1.7375 0.7604 1.7294 0.7704 0.7478 3.5708 1.0590 1.0075 1.0397 1.8832 0.7085 0.7458 0.7623 0.7641 0.7746 1.7254 0.7611 1.7174 0.7739 0.7612 0.7615 1.7419 0.7722 1.7375 0.7604 1.7294 0.7704 0.7478 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0038 0.8201 0.9464 0.7289 0.1430 0.3757 0.7362 0.3259 0.5965 0.7601 0.7624 0.7499 0.5199 0.5500 0.2393 0.5786 0.7570 0.1912 0.2066 0.7115 0.7584 0.7689 0 1 0 2 0 3 0 4 2 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 -0.007443813 -781.984988904028 3.36638 -2.01641 1.34997 2.86736 -2.31384 0.55352 1.79130 -1.59846 0.19284 1.47173 3.74085 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:-.3577,-.441,-.0602;-.9362,-.1076,-1.2621;1.0079,-.7599,-.2566;-.5017,.5736,.8693;-.9984,-1.6702,.5315;-2.1385,-1.6635,.6933;2.1628,.2939,-.5093;5.4194,.367,1.1527;1.3207,3.5096,.6952;-3.3882,.2554,-1.5495;2.7868,1.0665,-.4765;2.3425,1.7832,.1327;-3.3728,-1.6404,.7938;-3.7675,-1.058,.0723;3.7068,.7723,-.1497;-3.6977,-1.3459,1.6512;1.5715,2.64,1.0216;.7537,2.1799,1.2567;5.0644,.2592,.266;5.8035,.3067,-.3475;-4.1627,-.0957,-1.0985;-4.7646,-.4065,-1.7797;-.7019,-2.5032,.1455; 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 653.7589964356 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 1.908e-02 Time for diagonalization 0.018 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 0.036 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:-.3577,-.441,-.0602;-.9362,-.1076,-1.2621;1.0079,-.7599,-.2566;-.5017,.5736,.8693;-.9984,-1.6702,.5315;-2.1385,-1.6635,.6933;2.1628,.2939,-.5093;5.4194,.367,1.1527;1.3207,3.5096,.6952;-3.3882,.2554,-1.5495;2.7868,1.0665,-.4765;2.3425,1.7832,.1327;-3.3728,-1.6404,.7938;-3.7675,-1.058,.0723;3.7068,.7723,-.1497;-3.6977,-1.3459,1.6512;1.5715,2.64,1.0216;.7537,2.1799,1.2567;5.0644,.2592,.266;5.8035,.3067,-.3475;-4.1627,-.0957,-1.0985;-4.7646,-.4065,-1.7797;-.7019,-2.5032,.1455; -782.04969018 653.75899644 -1435.80868662 -2373.22861444 937.41992782 -1559.38358715 777.33389696 2.00606662 46.000001230897 46.000001230897 92.000002461794 -49.269287824146 -4.187734774663 -53.457022598810 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 -685.7082 -685.2416 -684.9673 -535.9213 -535.1396 -535.0561 -535.0064 -534.9280 -534.4278 -195.9601 -39.4019 -38.2242 -37.8502 -36.4017 -35.5072 -35.1213 -34.9162 -34.6602 -34.2453 -22.1631 -21.9201 -21.4274 -21.2221 -20.9630 -20.9168 -20.7538 -20.2309 -19.6970 -18.9039 -18.8430 -17.7648 -17.4429 -16.8123 -16.6330 -16.5009 -16.2662 -16.0472 -15.8628 -15.7261 -15.5592 -15.0787 -14.9555 -14.8656 -14.8108 -14.4660 -14.1946 -0.8687 -0.5538 -0.2648 0.3379 0.8301 1.6618 1.6745 2.1498 2.2461 4.1328 4.3914 4.5922 4.8950 5.6298 5.8661 6.1639 6.9586 8.1030 9.5332 9.6624 11.3800 16.5500 17.9913 18.1527 18.5008 18.7569 19.3495 19.6662 20.0986 20.9180 21.2459 21.4022 21.9175 22.1536 22.5314 22.7125 23.0341 23.4157 23.7813 24.4348 25.0324 25.8294 25.9632 27.0526 27.1866 27.3759 27.8206 28.2486 28.4230 28.4886 28.8559 29.0550 29.2151 29.9864 30.0096 30.6677 31.0369 31.4555 31.5749 31.7227 32.4367 33.1760 33.6232 34.4315 35.1406 35.7621 36.8888 38.0527 39.2263 41.5478 41.9651 42.2580 42.5721 42.8717 43.4158 43.5056 43.7454 43.8039 43.8506 44.0418 44.2352 44.2933 44.5880 44.7638 44.9316 45.3276 45.5500 45.7702 45.9386 46.2439 46.7351 47.1778 47.9009 48.6866 48.8376 49.0909 49.7599 52.6508 56.4836 60.7461 61.0434 61.6167 61.8684 63.3149 64.7064 65.3072 66.2156 67.8331 68.2013 68.4778 69.0949 69.5990 72.3363 73.9837 75.0676 77.2449 78.6572 84.3247 85.3881 85.6851 266.7862 683.5651 684.0575 686.9494 689.7402 692.9253 693.8263 886.7259 887.4208 895.5157 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 0.755090 -0.357709 -0.404075 -0.373890 -0.758964 0.541738 0.525409 0.471271 0.469548 0.466329 -0.874042 0.512008 -0.864841 0.500151 0.515240 0.473834 -0.839087 0.482436 -0.830566 0.473057 -0.831255 0.461917 0.486400 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 4.2449 9.3577 9.4041 9.3739 8.7590 0.4583 0.4746 0.5287 0.5305 0.5337 8.8740 0.4880 8.8648 0.4998 0.4848 0.5262 8.8391 0.5176 8.8306 0.5269 8.8313 0.5381 0.5136 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 0.7551 -0.3577 -0.4041 -0.3739 -0.7590 0.5417 0.5254 0.4713 0.4695 0.4663 -0.8740 0.5120 -0.8648 0.5002 0.5152 0.4738 -0.8391 0.4824 -0.8306 0.4731 -0.8313 0.4619 0.4864 3.5709 1.0598 1.0076 1.0392 1.8829 0.7082 0.7455 0.7623 0.7642 0.7742 1.7252 0.7611 1.7170 0.7738 0.7614 0.7615 1.7414 0.7723 1.7375 0.7606 1.7294 0.7703 0.7478 3.5709 1.0598 1.0076 1.0392 1.8829 0.7082 0.7455 0.7623 0.7642 0.7742 1.7252 0.7611 1.7170 0.7738 0.7614 0.7615 1.7414 0.7723 1.7375 0.7606 1.7294 0.7703 0.7478 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0059 0.8196 0.9447 0.7289 0.1434 0.3757 0.7361 0.3255 0.5959 0.7601 0.7625 0.7507 0.5196 0.5504 0.2396 0.5790 0.7569 0.1907 0.2065 0.7106 0.7585 0.7688 0 1 0 2 0 3 0 4 2 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 -0.007444419 -781.984949612449 3.28412 -1.96399 1.32013 2.89618 -2.34943 0.54675 1.78421 -1.59066 0.19355 1.44192 3.66507 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:-.3577,-.441,-.0602;-.9362,-.1076,-1.2621;1.0079,-.7599,-.2566;-.5017,.5736,.8693;-.9984,-1.6702,.5315;-2.1385,-1.6635,.6933;2.1628,.2939,-.5093;5.4194,.367,1.1527;1.3207,3.5096,.6952;-3.3882,.2554,-1.5495;2.7868,1.0665,-.4765;2.3425,1.7832,.1327;-3.3728,-1.6404,.7938;-3.7675,-1.058,.0723;3.7068,.7723,-.1497;-3.6977,-1.3459,1.6512;1.5715,2.64,1.0216;.7537,2.1799,1.2567;5.0644,.2592,.266;5.8035,.3067,-.3475;-4.1627,-.0957,-1.0985;-4.7646,-.4065,-1.7797;-.7019,-2.5032,.1455; 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 653.7589964356 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 1.908e-02 Time for diagonalization 0.013 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 0.031 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:-.3577,-.441,-.0602;-.9362,-.1076,-1.2621;1.0079,-.7599,-.2566;-.5017,.5736,.8693;-.9984,-1.6702,.5315;-2.1385,-1.6635,.6933;2.1628,.2939,-.5093;5.4194,.367,1.1527;1.3207,3.5096,.6952;-3.3882,.2554,-1.5495;2.7868,1.0665,-.4765;2.3425,1.7832,.1327;-3.3728,-1.6404,.7938;-3.7675,-1.058,.0723;3.7068,.7723,-.1497;-3.6977,-1.3459,1.6512;1.5715,2.64,1.0216;.7537,2.1799,1.2567;5.0644,.2592,.266;5.8035,.3067,-.3475;-4.1627,-.0957,-1.0985;-4.7646,-.4065,-1.7797;-.7019,-2.5032,.1455; -782.04970169 653.75899644 -1435.80869812 -2373.22921968 937.42052156 -1559.38437117 777.33466948 2.00606564 46.000001230727 46.000001230727 92.000002461454 -49.269308028730 -4.187735150109 -53.457043178839 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 -685.7133 -685.2402 -684.9725 -535.9198 -535.1428 -535.0553 -535.0055 -534.9253 -534.4276 -195.9600 -39.4031 -38.2250 -37.8516 -36.4012 -35.5067 -35.1221 -34.9161 -34.6600 -34.2451 -22.1630 -21.9200 -21.4271 -21.2219 -20.9639 -20.9163 -20.7535 -20.2310 -19.6978 -18.9042 -18.8443 -17.7651 -17.4430 -16.8125 -16.6340 -16.5016 -16.2667 -16.0470 -15.8639 -15.7262 -15.5592 -15.0799 -14.9564 -14.8657 -14.8107 -14.4660 -14.1946 -0.8688 -0.5539 -0.2648 0.3379 0.8303 1.6617 1.6742 2.1497 2.2461 4.1327 4.3913 4.5920 4.8948 5.6297 5.8662 6.1637 6.9586 8.1030 9.5328 9.6622 11.3796 16.5501 17.9915 18.1527 18.5008 18.7570 19.3495 19.6663 20.0985 20.9180 21.2459 21.4021 21.9171 22.1536 22.5311 22.7127 23.0340 23.4157 23.7813 24.4349 25.0323 25.8295 25.9631 27.0520 27.1867 27.3755 27.8206 28.2485 28.4228 28.4883 28.8554 29.0547 29.2150 29.9863 30.0093 30.6673 31.0364 31.4554 31.5747 31.7223 32.4363 33.1754 33.6227 34.4312 35.1401 35.7617 36.8886 38.0526 39.2258 41.5476 41.9649 42.2577 42.5723 42.8717 43.4160 43.5058 43.7457 43.8038 43.8503 44.0411 44.2352 44.2933 44.5880 44.7633 44.9314 45.3271 45.5501 45.7702 45.9385 46.2438 46.7352 47.1781 47.9007 48.6865 48.8374 49.0909 49.7592 52.6505 56.4835 60.7459 61.0427 61.6166 61.8686 63.3147 64.7061 65.3076 66.2155 67.8324 68.2014 68.4778 69.0948 69.5991 72.3366 73.9838 75.0678 77.2450 78.6573 84.3238 85.3883 85.6840 266.7862 683.5640 684.0582 686.9489 689.7411 692.9263 693.8278 886.7237 887.4178 895.5133 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 0.755143 -0.357755 -0.404120 -0.373872 -0.758949 0.541728 0.525408 0.471288 0.469542 0.466325 -0.874016 0.512004 -0.864804 0.500136 0.515239 0.473823 -0.839079 0.482434 -0.830610 0.473075 -0.831253 0.461918 0.486395 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 4.2449 9.3578 9.4041 9.3739 8.7589 0.4583 0.4746 0.5287 0.5305 0.5337 8.8740 0.4880 8.8648 0.4999 0.4848 0.5262 8.8391 0.5176 8.8306 0.5269 8.8313 0.5381 0.5136 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 0.7551 -0.3578 -0.4041 -0.3739 -0.7589 0.5417 0.5254 0.4713 0.4695 0.4663 -0.8740 0.5120 -0.8648 0.5001 0.5152 0.4738 -0.8391 0.4824 -0.8306 0.4731 -0.8313 0.4619 0.4864 3.5708 1.0598 1.0075 1.0392 1.8829 0.7082 0.7455 0.7623 0.7642 0.7742 1.7252 0.7611 1.7170 0.7738 0.7614 0.7615 1.7415 0.7723 1.7374 0.7605 1.7294 0.7703 0.7478 3.5708 1.0598 1.0075 1.0392 1.8829 0.7082 0.7455 0.7623 0.7642 0.7742 1.7252 0.7611 1.7170 0.7738 0.7614 0.7615 1.7415 0.7723 1.7374 0.7605 1.7294 0.7703 0.7478 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0058 0.8196 0.9448 0.7290 0.1434 0.3757 0.7361 0.3255 0.5959 0.7601 0.7625 0.7507 0.5196 0.5504 0.2396 0.5790 0.7569 0.1906 0.2064 0.7106 0.7585 0.7688 0 1 0 2 0 3 0 4 2 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 -0.007444419 -781.984961116806 3.28412 -1.96401 1.32010 2.89618 -2.34942 0.54676 1.78421 -1.59054 0.19366 1.44192 3.66506