Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.725,-1.5375,.4485;.3426,-2.7064,-.2586;.3529,-.4217,-.3016;.0045,-1.5439,1.6774;2.1471,-1.4576,.6672;2.476,-2.18,1.2051;-1.0091,1.7255,1.4076;-2.6995,-1.0273,-.0896;-1.7343,1.8265,.7315;-1.25,2.0526,-.3661;-1.9629,-1.9766,-1.6073;-1.1579,-2.3428,-1.1994;-2.2198,.9567,.7253;-2.4317,-2.7119,-2.0065;-2.8214,-.6002,.7732;-2.2045,-1.0668,1.3463;1.7965,2.6642,-.9871;2.0011,3.5572,-.7029;2.1596,2.0688,-.2998;.202,1.3312,2.4909;.089,.378,2.5787;1.079,1.4144,2.0826;-.8776,.2161,-3.0196;.0367,-.0815,-2.9931;-1.3681,-.5102,-2.5948;-.7642,2.2996,-1.4085;.2158,2.4467,-1.2778;-.8651,1.5333,-2.0437;2.6974,1.1052,1.0904;3.5671,1.2285,1.4757;2.5926,.1341,.9174; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1115.9795626612 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 2.133e-02 Time for diagonalization 0.020 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 0.033 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.725,-1.5375,.4485;.3426,-2.7064,-.2586;.3529,-.4217,-.3016;.0045,-1.5439,1.6774;2.1471,-1.4576,.6672;2.476,-2.18,1.2051;-1.0091,1.7255,1.4076;-2.6995,-1.0273,-.0896;-1.7343,1.8265,.7315;-1.25,2.0526,-.3661;-1.9629,-1.9766,-1.6073;-1.1579,-2.3428,-1.1994;-2.2198,.9567,.7253;-2.4317,-2.7119,-2.0065;-2.8214,-.6002,.7732;-2.2045,-1.0668,1.3463;1.7965,2.6642,-.9871;2.0011,3.5572,-.7029;2.1596,2.0688,-.2998;.202,1.3312,2.4909;.089,.378,2.5787;1.079,1.4144,2.0826;-.8776,.2161,-3.0196;.0367,-.0815,-2.9931;-1.3681,-.5102,-2.5948;-.7642,2.2996,-1.4085;.2158,2.4467,-1.2778;-.8651,1.5333,-2.0437;2.6974,1.1052,1.0904;3.5671,1.2285,1.4757;2.5926,.1341,.9174; -1010.55853453 1115.97956266 -2126.53809719 -3625.43637938 1498.89828219 -2014.96059881 1004.40206428 2.00612949 60.999808818056 60.999808818056 121.999617636112 -64.257979708066 -5.531660621723 -69.789640329789 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4207 -681.3993 -681.2144 -531.2120 -530.9219 -530.8677 -530.6815 -530.6509 -530.5776 -530.4282 -530.3398 -529.9800 -191.6830 -35.2721 -33.9787 -33.9478 -31.5455 -31.1711 -30.9609 -30.8104 -30.5697 -30.3761 -30.3220 -30.0515 -29.7698 -17.2426 -17.0974 -17.0341 -16.9203 -16.8855 -16.6132 -16.4573 -16.3241 -16.1941 -16.1018 -15.6128 -14.9185 -14.7461 -13.7827 -13.5411 -13.4629 -13.0153 -12.7288 -12.5901 -12.4207 -12.4115 -12.2069 -12.1534 -11.8208 -11.6485 -11.6064 -11.2340 -10.9007 -10.8875 -10.7586 -10.5036 -10.3576 -10.3234 -10.1750 -10.0844 -9.8038 2.3262 2.8449 3.5908 3.9322 4.1533 4.3849 5.2775 5.7141 6.5192 6.9990 7.1533 7.3648 7.9170 8.1722 8.2718 8.7393 9.1805 9.5628 9.9046 10.0125 10.7896 10.9221 13.1226 13.3695 13.8906 15.4280 20.2638 21.1998 22.2876 22.9112 23.1347 23.3044 23.5632 23.9351 23.9823 24.5785 24.7849 24.9417 25.1219 25.3302 25.9172 26.1154 26.4750 26.5654 26.7637 27.2475 27.3889 27.5841 27.9310 28.0415 28.4517 29.2610 29.4326 29.8158 30.2099 30.5125 30.8022 30.9201 31.2070 31.3574 31.6427 31.8929 32.1004 32.6214 33.1552 33.3386 33.4033 33.7348 33.9375 34.0814 34.4216 34.7221 35.1800 35.4890 35.7130 36.0177 36.5522 36.9047 37.3403 37.9411 38.0686 38.3424 39.2505 39.6593 40.7438 41.1874 41.8412 42.2403 45.2484 46.3731 46.8687 46.9498 47.1282 47.2687 47.3995 47.5330 47.7191 47.8102 47.9150 47.9571 47.9869 48.0425 48.0743 48.1946 48.2402 48.3046 48.3757 48.4772 48.5235 48.8552 48.9002 49.2498 49.3750 49.5043 50.3648 50.5381 50.7746 51.3377 51.4973 52.3182 52.6772 52.8144 53.1560 53.6729 53.9261 54.0795 54.6629 54.8262 55.7279 57.7392 63.5467 65.9391 66.5580 66.8794 67.1182 67.7446 67.7683 68.2604 68.8821 69.7885 71.8130 71.9364 72.9631 73.3169 73.4471 73.4816 73.7310 74.1624 74.4388 75.5819 76.2389 77.3345 81.4166 84.1217 87.9437 89.2069 89.5866 271.0356 688.3281 689.2221 689.5324 692.9487 693.2445 693.8539 695.4707 696.5419 698.9466 890.3229 891.0794 899.8996 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705219 -0.411902 -0.413810 -0.421189 -0.730831 0.435138 0.475577 0.452944 -0.910519 0.507973 -0.870007 0.482914 0.477772 0.439710 -0.860189 0.444547 -0.866730 0.427377 0.469747 -0.869243 0.447558 0.449693 -0.853350 0.435433 0.460587 -0.911152 0.482606 0.484934 -0.887482 0.430630 0.496045 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2948 9.4119 9.4138 9.4212 8.7308 0.5649 0.5244 0.5471 8.9105 0.4920 8.8700 0.5171 0.5222 0.5603 8.8602 0.5555 8.8667 0.5726 0.5303 8.8692 0.5524 0.5503 8.8533 0.5646 0.5394 8.9112 0.5174 0.5151 8.8875 0.5694 0.5040 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7052 -0.4119 -0.4138 -0.4212 -0.7308 0.4351 0.4756 0.4529 -0.9105 0.5080 -0.8700 0.4829 0.4778 0.4397 -0.8602 0.4445 -0.8667 0.4274 0.4697 -0.8692 0.4476 0.4497 -0.8533 0.4354 0.4606 -0.9112 0.4826 0.4849 -0.8875 0.4306 0.4960 3.6514 1.0019 0.9829 0.9885 1.8959 0.7888 0.8035 0.8094 1.6642 0.7497 1.6962 0.7800 0.8009 0.7896 1.6979 0.8003 1.6757 0.7978 0.8009 1.6893 0.8036 0.8145 1.7040 0.7949 0.8053 1.6635 0.7951 0.7949 1.6794 0.7973 0.7717 3.6514 1.0019 0.9829 0.9885 1.8959 0.7888 0.8035 0.8094 1.6642 0.7497 1.6962 0.7800 0.8009 0.7896 1.6979 0.8003 1.6757 0.7978 0.8009 1.6893 0.8036 0.8145 1.7040 0.7949 0.8053 1.6635 0.7951 0.7949 1.6794 0.7973 0.7717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8507 0.9087 0.8550 0.9289 0.1095 0.7761 0.1537 0.6187 0.1813 0.7116 0.3592 0.6193 0.3856 0.6626 0.7868 0.1083 0.1787 0.7588 0.7972 0.6663 0.1822 0.1297 0.7445 0.7102 0.1029 0.7874 0.6947 0.1871 0.6080 0.6040 0.7930 0.6090 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013588752 -1010.460356972568 -2.08871 3.53701 1.44829 13.33585 -13.79362 -0.45777 -3.34409 3.32208 -0.02201 1.51908 3.86119 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7235,-1.5363,.4499;.34,-2.7047,-.2585;.3526,-.4204,-.2998;.0027,-1.5436,1.6787;2.1459,-1.458,.6692;2.4756,-2.1808,1.206;-1.0091,1.7245,1.4081;-2.6986,-1.0276,-.091;-1.7344,1.8253,.732;-1.2502,2.0524,-.3645;-1.9633,-1.9778,-1.6072;-1.1564,-2.343,-1.2025;-2.2191,.955,.7251;-2.433,-2.7137,-2.0045;-2.8215,-.6019,.7724;-2.2042,-1.0684,1.3452;1.7967,2.6639,-.9882;2.0032,3.5564,-.7056;2.1601,2.0688,-.3007;.2028,1.332,2.4909;.0894,.3792,2.5808;1.0794,1.4138,2.0812;-.8778,.2169,-3.0184;.0369,-.078,-2.9976;-1.3649,-.5119,-2.594;-.7645,2.3009,-1.4074;.2156,2.4479,-1.277;-.8651,1.5346,-2.0427;2.6974,1.1053,1.0893;3.5662,1.2289,1.4756;2.5931,.1342,.9163; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.0323703633 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 2.134e-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 0.016 sec Total time needed 0.036 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7235,-1.5363,.4499;.34,-2.7047,-.2585;.3526,-.4204,-.2998;.0027,-1.5436,1.6787;2.1459,-1.458,.6692;2.4756,-2.1808,1.206;-1.0091,1.7245,1.4081;-2.6986,-1.0276,-.091;-1.7344,1.8253,.732;-1.2502,2.0524,-.3645;-1.9633,-1.9778,-1.6072;-1.1564,-2.343,-1.2025;-2.2191,.955,.7251;-2.433,-2.7137,-2.0045;-2.8215,-.6019,.7724;-2.2042,-1.0684,1.3452;1.7967,2.6639,-.9882;2.0032,3.5564,-.7056;2.1601,2.0688,-.3007;.2028,1.332,2.4909;.0894,.3792,2.5808;1.0794,1.4138,2.0812;-.8778,.2169,-3.0184;.0369,-.078,-2.9976;-1.3649,-.5119,-2.594;-.7645,2.3009,-1.4074;.2156,2.4479,-1.277;-.8651,1.5346,-2.0427;2.6974,1.1053,1.0893;3.5662,1.2289,1.4756;2.5931,.1342,.9163; -1010.55854479 1116.03237036 -2126.59091515 -3625.54413678 1498.95322163 -2014.96148782 1004.40294303 2.00612862 60.999806545041 60.999806545041 121.999613090082 -64.258178800912 -5.531689033078 -69.789867833990 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4187 -681.3978 -681.2163 -531.2079 -530.9226 -530.8643 -530.6795 -530.6535 -530.5751 -530.4234 -530.3405 -529.9789 -191.6849 -35.2706 -33.9757 -33.9489 -31.5437 -31.1683 -30.9650 -30.8109 -30.5721 -30.3735 -30.3224 -30.0512 -29.7674 -17.2437 -17.0964 -17.0349 -16.9186 -16.8847 -16.6151 -16.4580 -16.3290 -16.1909 -16.0999 -15.6125 -14.9164 -14.7461 -13.7843 -13.5397 -13.4597 -13.0134 -12.7267 -12.5898 -12.4189 -12.4123 -12.2055 -12.1523 -11.8190 -11.6481 -11.6073 -11.2336 -10.8985 -10.8844 -10.7611 -10.5034 -10.3566 -10.3230 -10.1724 -10.0847 -9.8026 2.3289 2.8472 3.5932 3.9352 4.1550 4.3860 5.2791 5.7167 6.5241 7.0027 7.1576 7.3675 7.9208 8.1704 8.2735 8.7393 9.1828 9.5639 9.9048 10.0107 10.7833 10.9227 13.1160 13.3725 13.8839 15.4264 20.2661 21.1991 22.2886 22.9205 23.1387 23.3013 23.5660 23.9374 23.9861 24.5779 24.7851 24.9422 25.1216 25.3326 25.9191 26.1168 26.4770 26.5672 26.7637 27.2470 27.3864 27.5875 27.9301 28.0469 28.4550 29.2639 29.4375 29.8217 30.2049 30.5142 30.8056 30.9199 31.2096 31.3613 31.6448 31.8930 32.1007 32.6242 33.1601 33.3374 33.4076 33.7371 33.9366 34.0799 34.4250 34.7272 35.1843 35.4858 35.7140 36.0195 36.5551 36.9097 37.3349 37.9391 38.0689 38.3560 39.2582 39.6599 40.7456 41.1999 41.8479 42.2416 45.2432 46.3721 46.8682 46.9510 47.1327 47.2686 47.4028 47.5322 47.7180 47.8117 47.9158 47.9581 47.9863 48.0402 48.0720 48.1938 48.2399 48.3036 48.3738 48.4790 48.5238 48.8558 48.8958 49.2473 49.3744 49.4970 50.3661 50.5402 50.7747 51.3371 51.4980 52.3187 52.6776 52.8167 53.1604 53.6778 53.9267 54.0806 54.6611 54.8279 55.7345 57.7421 63.5425 65.9439 66.5623 66.9041 67.1287 67.7310 67.7670 68.2701 68.8921 69.7921 71.8137 71.9298 72.9697 73.3292 73.4501 73.4916 73.7366 74.1839 74.4441 75.5747 76.2394 77.3377 81.4182 84.1181 87.9295 89.1977 89.5955 271.0306 688.3317 689.2271 689.5296 692.9553 693.2563 693.8561 695.4654 696.5464 698.9507 890.3182 891.0775 899.8969 0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705443 -0.412191 -0.413427 -0.421331 -0.731085 0.435158 0.475638 0.453026 -0.910383 0.507959 -0.870014 0.482859 0.477767 0.439716 -0.860317 0.444604 -0.866786 0.427395 0.469753 -0.869191 0.447555 0.449735 -0.853422 0.435362 0.460590 -0.911217 0.482527 0.484939 -0.887377 0.430685 0.496029 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2946 9.4122 9.4134 9.4213 8.7311 0.5648 0.5244 0.5470 8.9104 0.4920 8.8700 0.5171 0.5222 0.5603 8.8603 0.5554 8.8668 0.5726 0.5302 8.8692 0.5524 0.5503 8.8534 0.5646 0.5394 8.9112 0.5175 0.5151 8.8874 0.5693 0.5040 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.4122 -0.4134 -0.4213 -0.7311 0.4352 0.4756 0.4530 -0.9104 0.5080 -0.8700 0.4829 0.4778 0.4397 -0.8603 0.4446 -0.8668 0.4274 0.4698 -0.8692 0.4476 0.4497 -0.8534 0.4354 0.4606 -0.9112 0.4825 0.4849 -0.8874 0.4307 0.4960 3.6511 1.0016 0.9834 0.9883 1.8955 0.7888 0.8035 0.8093 1.6643 0.7497 1.6962 0.7801 0.8010 0.7896 1.6979 0.8004 1.6756 0.7978 0.8009 1.6894 0.8035 0.8145 1.7037 0.7949 0.8054 1.6635 0.7952 0.7948 1.6796 0.7972 0.7717 3.6511 1.0016 0.9834 0.9883 1.8955 0.7888 0.8035 0.8093 1.6643 0.7497 1.6962 0.7801 0.8010 0.7896 1.6979 0.8004 1.6756 0.7978 0.8009 1.6894 0.8035 0.8145 1.7037 0.7949 0.8054 1.6635 0.7952 0.7948 1.6796 0.7972 0.7717 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8501 0.9094 0.8547 0.9287 0.1098 0.7761 0.1536 0.6186 0.1814 0.7114 0.3596 0.6191 0.3852 0.6624 0.7868 0.1084 0.1790 0.7586 0.7971 0.6663 0.1822 0.1297 0.7446 0.7100 0.1029 0.7875 0.6946 0.1868 0.6081 0.6043 0.7930 0.6092 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013589621 -1010.460369051340 -2.06896 3.52699 1.45803 13.32631 -13.78370 -0.45739 -3.36038 3.33302 -0.02736 1.52834 3.88472 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7181,-1.5323,.4544;.3327,-2.6989,-.259;.3512,-.4152,-.2929;-.0045,-1.543,1.683;2.1408,-1.4588,.6767;2.4731,-2.1832,1.2094;-1.0079,1.7204,1.4098;-2.6944,-1.0324,-.0967;-1.7343,1.8205,.7345;-1.2527,2.0529,-.3583;-1.9598,-1.9805,-1.6119;-1.1569,-2.3473,-1.2009;-2.2163,.9485,.725;-2.4368,-2.7177,-1.9987;-2.8198,-.6076,.767;-2.2039,-1.0751,1.3408;1.7983,2.6619,-.9938;2.0114,3.5539,-.7167;2.1617,2.0679,-.3051;.206,1.335,2.4913;.0912,.383,2.5888;1.081,1.4117,2.0762;-.8784,.2214,-3.017;.0379,-.0659,-3.0131;-1.3564,-.5129,-2.592;-.7657,2.3055,-1.4032;.2149,2.451,-1.274;-.8663,1.5389,-2.038;2.6975,1.1063,1.0843;3.5633,1.2313,1.4756;2.5938,.1348,.9156; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.2546362485 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 2.136e-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 0.011 sec Total time needed 0.031 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7181,-1.5323,.4544;.3327,-2.6989,-.259;.3512,-.4152,-.2929;-.0045,-1.543,1.683;2.1408,-1.4588,.6767;2.4731,-2.1832,1.2094;-1.0079,1.7204,1.4098;-2.6944,-1.0324,-.0967;-1.7343,1.8205,.7345;-1.2527,2.0529,-.3583;-1.9598,-1.9805,-1.6119;-1.1569,-2.3473,-1.2009;-2.2163,.9485,.725;-2.4368,-2.7177,-1.9987;-2.8198,-.6076,.767;-2.2039,-1.0751,1.3408;1.7983,2.6619,-.9938;2.0114,3.5539,-.7167;2.1617,2.0679,-.3051;.206,1.335,2.4913;.0912,.383,2.5888;1.081,1.4117,2.0762;-.8784,.2214,-3.017;.0379,-.0659,-3.0131;-1.3564,-.5129,-2.592;-.7657,2.3055,-1.4032;.2149,2.451,-1.274;-.8663,1.5389,-2.038;2.6975,1.1063,1.0843;3.5633,1.2313,1.4756;2.5938,.1348,.9156; -1010.55859581 1116.25463625 -2126.81323206 -3626.00245104 1499.18921898 -2014.96365455 1004.40505874 2.00612655 60.999795326110 60.999795326110 121.999590652219 -64.258519626022 -5.531776847272 -69.790296473295 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4142 -681.3944 -681.2226 -531.1932 -530.9345 -530.8333 -530.6740 -530.6732 -530.5641 -530.4187 -530.3446 -529.9754 -191.6880 -35.2671 -33.9708 -33.9515 -31.5323 -31.1547 -30.9762 -30.8113 -30.5694 -30.3665 -30.3206 -30.0517 -29.7607 -17.2462 -17.0910 -17.0344 -16.9107 -16.8741 -16.6169 -16.4654 -16.3372 -16.1851 -16.0979 -15.6129 -14.9127 -14.7459 -13.7874 -13.5339 -13.4485 -13.0105 -12.7176 -12.5871 -12.4162 -12.4121 -12.1964 -12.1481 -11.8111 -11.6481 -11.6098 -11.2336 -10.8875 -10.8765 -10.7699 -10.4982 -10.3505 -10.3123 -10.1715 -10.0896 -9.7996 2.3371 2.8539 3.5986 3.9413 4.1629 4.3879 5.2732 5.7248 6.5432 7.0177 7.1680 7.3788 7.9302 8.1657 8.2781 8.7443 9.1874 9.5671 9.9111 10.0106 10.7737 10.9260 13.0997 13.3786 13.8658 15.4239 20.2766 21.1971 22.2957 22.9507 23.1494 23.2851 23.5740 23.9467 24.0054 24.5731 24.7785 24.9452 25.1163 25.3327 25.9237 26.1231 26.4859 26.5686 26.7588 27.2473 27.3720 27.5929 27.9275 28.0637 28.4598 29.2699 29.4509 29.8405 30.2072 30.5260 30.8048 30.9137 31.2190 31.3734 31.6582 31.8949 32.1031 32.6250 33.1743 33.3345 33.4203 33.7396 33.9312 34.0727 34.4409 34.7640 35.1966 35.4860 35.7215 36.0265 36.5695 36.9261 37.3151 37.9325 38.0609 38.3973 39.2769 39.6658 40.7520 41.2376 41.8550 42.2502 45.2381 46.3638 46.8682 46.9483 47.1382 47.2801 47.4182 47.5380 47.7195 47.8200 47.9257 47.9635 47.9856 48.0326 48.0661 48.1910 48.2444 48.3023 48.3769 48.4790 48.5242 48.8520 48.8860 49.2381 49.3670 49.4794 50.3651 50.5517 50.7733 51.3423 51.5084 52.3247 52.6876 52.8218 53.1664 53.6947 53.9353 54.0964 54.6506 54.8386 55.7530 57.7663 63.5360 65.9616 66.5733 66.9584 67.1598 67.6887 67.7659 68.3045 68.9414 69.7905 71.8102 71.9180 72.9816 73.3367 73.4514 73.5342 73.7824 74.2669 74.4652 75.5621 76.2447 77.3531 81.4305 84.1117 87.8994 89.1727 89.6145 271.0215 688.3438 689.2431 689.5282 692.9742 693.2894 693.8671 695.4533 696.5687 698.9601 890.3064 891.0689 899.8989 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.706041 -0.413158 -0.411973 -0.421849 -0.731706 0.435175 0.475991 0.452837 -0.910308 0.508029 -0.870290 0.482867 0.478121 0.439610 -0.860611 0.444744 -0.866972 0.427372 0.469886 -0.868836 0.447476 0.449869 -0.853934 0.435250 0.461119 -0.911232 0.482107 0.484656 -0.887235 0.430892 0.496060 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2940 9.4132 9.4120 9.4218 8.7317 0.5648 0.5240 0.5472 8.9103 0.4920 8.8703 0.5171 0.5219 0.5604 8.8606 0.5553 8.8670 0.5726 0.5301 8.8688 0.5525 0.5501 8.8539 0.5648 0.5389 8.9112 0.5179 0.5153 8.8872 0.5691 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7060 -0.4132 -0.4120 -0.4218 -0.7317 0.4352 0.4760 0.4528 -0.9103 0.5080 -0.8703 0.4829 0.4781 0.4396 -0.8606 0.4447 -0.8670 0.4274 0.4699 -0.8688 0.4475 0.4499 -0.8539 0.4352 0.4611 -0.9112 0.4821 0.4847 -0.8872 0.4309 0.4961 3.6503 1.0004 0.9854 0.9876 1.8946 0.7888 0.8032 0.8097 1.6644 0.7495 1.6959 0.7802 0.8007 0.7897 1.6978 0.8004 1.6754 0.7978 0.8007 1.6900 0.8034 0.8145 1.7026 0.7947 0.8050 1.6637 0.7955 0.7949 1.6800 0.7970 0.7717 3.6503 1.0004 0.9854 0.9876 1.8946 0.7888 0.8032 0.8097 1.6644 0.7495 1.6959 0.7802 0.8007 0.7897 1.6978 0.8004 1.6754 0.7978 0.8007 1.6900 0.8034 0.8145 1.7026 0.7947 0.8050 1.6637 0.7955 0.7949 1.6800 0.7970 0.7717 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8475 0.9118 0.8539 0.9282 0.1111 0.7760 0.1533 0.6178 0.1818 0.7109 0.3611 0.6183 0.3836 0.6614 0.7869 0.1082 0.1795 0.7581 0.7971 0.6662 0.1819 0.1295 0.7452 0.7095 0.1034 0.7880 0.6942 0.1857 0.6087 0.6054 0.7928 0.6095 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013593332 -1010.460400116624 -2.01674 3.49012 1.47338 13.28862 -13.75126 -0.46264 -3.39360 3.37464 -0.01897 1.54442 3.92561 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7168,-1.5318,.4555;.3319,-2.6984,-.2585;.3504,-.4142,-.291;-.0064,-1.5428,1.6836;2.1391,-1.4585,.6785;2.4713,-2.1834,1.2106;-1.0081,1.7191,1.411;-2.693,-1.0324,-.0979;-1.7344,1.819,.7354;-1.2521,2.0515,-.3558;-1.9592,-1.9809,-1.6103;-1.154,-2.3469,-1.2024;-2.2161,.9468,.7249;-2.435,-2.7176,-1.9988;-2.8193,-.6085,.7662;-2.2036,-1.0763,1.3399;1.7991,2.6608,-.9958;2.0144,3.5533,-.7207;2.1623,2.0673,-.3066;.2065,1.3354,2.4914;.0919,.3836,2.5906;1.0808,1.4118,2.0751;-.8801,.2225,-3.017;.037,-.0637,-3.0172;-1.356,-.513,-2.5921;-.7661,2.3062,-1.4019;.2145,2.4518,-1.2738;-.8669,1.5405,-2.0373;2.6971,1.1064,1.0841;3.5628,1.2315,1.4763;2.5933,.1349,.9153; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.3612836484 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 2.134e-02 Time for diagonalization 0.020 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 0.032 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7168,-1.5318,.4555;.3319,-2.6984,-.2585;.3504,-.4142,-.291;-.0064,-1.5428,1.6836;2.1391,-1.4585,.6785;2.4713,-2.1834,1.2106;-1.0081,1.7191,1.411;-2.693,-1.0324,-.0979;-1.7344,1.819,.7354;-1.2521,2.0515,-.3558;-1.9592,-1.9809,-1.6103;-1.154,-2.3469,-1.2024;-2.2161,.9468,.7249;-2.435,-2.7176,-1.9988;-2.8193,-.6085,.7662;-2.2036,-1.0763,1.3399;1.7991,2.6608,-.9958;2.0144,3.5533,-.7207;2.1623,2.0673,-.3066;.2065,1.3354,2.4914;.0919,.3836,2.5906;1.0808,1.4118,2.0751;-.8801,.2225,-3.017;.037,-.0637,-3.0172;-1.356,-.513,-2.5921;-.7661,2.3062,-1.4019;.2145,2.4518,-1.2738;-.8669,1.5405,-2.0373;2.6971,1.1064,1.0841;3.5628,1.2315,1.4763;2.5933,.1349,.9153; -1010.55865162 1116.36128365 -2126.91993527 -3626.22092048 1499.30098521 -2014.96208883 1004.40343720 2.00612823 60.999792670964 60.999792670964 121.999585341929 -64.258356014993 -5.531810234533 -69.790166249525 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4166 -681.3934 -681.2206 -531.1908 -530.9324 -530.8353 -530.6725 -530.6693 -530.5625 -530.4142 -530.3456 -529.9747 -191.6878 -35.2678 -33.9726 -33.9508 -31.5303 -31.1518 -30.9728 -30.8095 -30.5651 -30.3627 -30.3191 -30.0503 -29.7618 -17.2470 -17.0896 -17.0333 -16.9092 -16.8717 -16.6140 -16.4659 -16.3353 -16.1836 -16.0981 -15.6138 -14.9138 -14.7456 -13.7848 -13.5327 -13.4463 -13.0094 -12.7164 -12.5866 -12.4142 -12.4112 -12.1950 -12.1459 -11.8095 -11.6474 -11.6097 -11.2337 -10.8862 -10.8752 -10.7684 -10.4959 -10.3500 -10.3104 -10.1689 -10.0891 -9.7996 2.3387 2.8552 3.5971 3.9441 4.1599 4.3870 5.2760 5.7261 6.5453 7.0171 7.1723 7.3806 7.9341 8.1664 8.2811 8.7443 9.1913 9.5715 9.9106 10.0103 10.7730 10.9290 13.1005 13.3799 13.8651 15.4263 20.2796 21.1965 22.2997 22.9548 23.1550 23.2821 23.5775 23.9481 24.0073 24.5715 24.7739 24.9439 25.1128 25.3303 25.9250 26.1273 26.4846 26.5644 26.7553 27.2463 27.3678 27.5952 27.9259 28.0667 28.4600 29.2732 29.4551 29.8416 30.2062 30.5276 30.8078 30.9149 31.2231 31.3744 31.6568 31.8938 32.1020 32.6266 33.1778 33.3352 33.4208 33.7406 33.9300 34.0750 34.4461 34.7630 35.1999 35.4865 35.7254 36.0308 36.5712 36.9303 37.3148 37.9321 38.0568 38.4075 39.2825 39.6675 40.7537 41.2486 41.8577 42.2471 45.2401 46.3692 46.8724 46.9518 47.1353 47.2780 47.4196 47.5391 47.7220 47.8229 47.9293 47.9666 47.9869 48.0343 48.0679 48.1917 48.2475 48.3036 48.3790 48.4809 48.5241 48.8520 48.8867 49.2394 49.3655 49.4797 50.3693 50.5557 50.7785 51.3434 51.5079 52.3254 52.6916 52.8263 53.1705 53.6976 53.9364 54.0990 54.6504 54.8389 55.7565 57.7760 63.5437 65.9640 66.5762 66.9674 67.1608 67.6903 67.7653 68.2993 68.9566 69.7777 71.8191 71.9242 72.9821 73.3491 73.4561 73.5292 73.7793 74.2789 74.4624 75.5612 76.2545 77.3535 81.4343 84.1160 87.9013 89.1816 89.6086 271.0280 688.3468 689.2490 689.5259 692.9784 693.2972 693.8697 695.4550 696.5715 698.9676 890.3117 891.0664 899.9045 0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705809 -0.413226 -0.411881 -0.421765 -0.731598 0.435197 0.476060 0.453058 -0.910053 0.508005 -0.870374 0.482910 0.478173 0.439613 -0.860818 0.444810 -0.866935 0.427307 0.469835 -0.868883 0.447519 0.449969 -0.853827 0.435107 0.460973 -0.911466 0.482034 0.484636 -0.887118 0.430845 0.496085 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2942 9.4132 9.4119 9.4218 8.7316 0.5648 0.5239 0.5469 8.9101 0.4920 8.8704 0.5171 0.5218 0.5604 8.8608 0.5552 8.8669 0.5727 0.5302 8.8689 0.5525 0.5500 8.8538 0.5649 0.5390 8.9115 0.5180 0.5154 8.8871 0.5692 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7058 -0.4132 -0.4119 -0.4218 -0.7316 0.4352 0.4761 0.4531 -0.9101 0.5080 -0.8704 0.4829 0.4782 0.4396 -0.8608 0.4448 -0.8669 0.4273 0.4698 -0.8689 0.4475 0.4500 -0.8538 0.4351 0.4610 -0.9115 0.4820 0.4846 -0.8871 0.4308 0.4961 3.6506 1.0003 0.9855 0.9877 1.8947 0.7888 0.8032 0.8095 1.6647 0.7495 1.6959 0.7802 0.8007 0.7897 1.6978 0.8004 1.6753 0.7978 0.8007 1.6900 0.8033 0.8144 1.7025 0.7947 0.8051 1.6634 0.7956 0.7949 1.6802 0.7971 0.7716 3.6506 1.0003 0.9855 0.9877 1.8947 0.7888 0.8032 0.8095 1.6647 0.7495 1.6959 0.7802 0.8007 0.7897 1.6978 0.8004 1.6753 0.7978 0.8007 1.6900 0.8033 0.8144 1.7025 0.7947 0.8051 1.6634 0.7956 0.7949 1.6802 0.7971 0.7716 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.8471 0.9119 0.8539 0.9285 0.1113 0.7760 0.1531 0.6176 0.1820 0.7106 0.3620 0.6179 0.3827 0.6611 0.7868 0.1082 0.1799 0.7579 0.7972 0.6663 0.1818 0.1294 0.7452 0.7093 0.1035 0.7882 0.6943 0.1854 0.6090 0.6058 0.7929 0.6096 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013595312 -1010.460409983146 -2.00011 3.48127 1.48116 13.28486 -13.74781 -0.46296 -3.40929 3.38500 -0.02430 1.55201 3.94491 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7139,-1.5309,.4582;.3313,-2.6974,-.2572;.3476,-.4121,-.2868;-.0115,-1.5432,1.6844;2.1351,-1.4573,.683;2.4658,-2.1837,1.2138;-1.0066,1.7153,1.4132;-2.6888,-1.0335,-.1011;-1.7342,1.8147,.7383;-1.2545,2.0506,-.349;-1.9546,-1.9805,-1.608;-1.1468,-2.3452,-1.2022;-2.2147,.9414,.725;-2.428,-2.7166,-1.9998;-2.8179,-.6105,.7632;-2.2034,-1.0784,1.3381;1.8024,2.6568,-1.0026;2.0232,3.5507,-.7336;2.1647,2.0656,-.3113;.2077,1.3363,2.4923;.0934,.3849,2.5952;1.0806,1.4123,2.0734;-.8857,.2264,-3.0196;.0328,-.0578,-3.0274;-1.3571,-.5108,-2.5925;-.7673,2.3073,-1.3981;.2133,2.4517,-1.2727;-.8696,1.544,-2.0352;2.6957,1.1069,1.0843;3.561,1.2321,1.4791;2.5911,.1351,.9169; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.6248484042 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 2.133e-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 0.012 sec Total time needed 0.032 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7139,-1.5309,.4582;.3313,-2.6974,-.2572;.3476,-.4121,-.2868;-.0115,-1.5432,1.6844;2.1351,-1.4573,.683;2.4658,-2.1837,1.2138;-1.0066,1.7153,1.4132;-2.6888,-1.0335,-.1011;-1.7342,1.8147,.7383;-1.2545,2.0506,-.349;-1.9546,-1.9805,-1.608;-1.1468,-2.3452,-1.2022;-2.2147,.9414,.725;-2.428,-2.7166,-1.9998;-2.8179,-.6105,.7632;-2.2034,-1.0784,1.3381;1.8024,2.6568,-1.0026;2.0232,3.5507,-.7336;2.1647,2.0656,-.3113;.2077,1.3363,2.4923;.0934,.3849,2.5952;1.0806,1.4123,2.0734;-.8857,.2264,-3.0196;.0328,-.0578,-3.0274;-1.3571,-.5108,-2.5925;-.7673,2.3073,-1.3981;.2133,2.4517,-1.2727;-.8696,1.544,-2.0352;2.6957,1.1069,1.0843;3.561,1.2321,1.4791;2.5911,.1351,.9169; -1010.55879511 1116.62484840 -2127.18364352 -3626.75422771 1499.57058420 -2014.96050541 1004.40171030 2.00613010 60.999785710344 60.999785710344 121.999571420688 -64.258198843405 -5.531918348697 -69.790117192102 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4261 -681.3950 -681.2152 -531.1844 -530.9275 -530.8158 -530.6816 -530.6619 -530.5524 -530.4120 -530.3520 -529.9799 -191.6864 -35.2720 -33.9795 -33.9501 -31.5222 -31.1437 -30.9643 -30.8075 -30.5528 -30.3584 -30.3155 -30.0505 -29.7702 -17.2484 -17.0861 -17.0305 -16.9037 -16.8609 -16.6045 -16.4743 -16.3272 -16.1852 -16.1031 -15.6190 -14.9192 -14.7455 -13.7766 -13.5319 -13.4425 -13.0103 -12.7151 -12.5866 -12.4127 -12.4069 -12.1922 -12.1435 -11.8053 -11.6473 -11.6092 -11.2352 -10.8874 -10.8725 -10.7639 -10.4863 -10.3459 -10.3015 -10.1695 -10.0942 -9.8042 2.3428 2.8591 3.5943 3.9485 4.1580 4.3840 5.2778 5.7287 6.5534 7.0175 7.1821 7.3860 7.9411 8.1689 8.2884 8.7449 9.1975 9.5801 9.9142 10.0152 10.7727 10.9348 13.1059 13.3798 13.8669 15.4306 20.2858 21.1942 22.3150 22.9610 23.1616 23.2738 23.5807 23.9501 24.0164 24.5672 24.7623 24.9437 25.1037 25.3198 25.9278 26.1371 26.4864 26.5576 26.7526 27.2440 27.3601 27.5969 27.9215 28.0706 28.4583 29.2796 29.4658 29.8391 30.2073 30.5309 30.8116 30.9134 31.2309 31.3764 31.6568 31.8918 32.0960 32.6242 33.1859 33.3386 33.4230 33.7396 33.9247 34.0840 34.4609 34.7670 35.2092 35.4926 35.7381 36.0375 36.5792 36.9398 37.3105 37.9335 38.0419 38.4309 39.2937 39.6728 40.7518 41.2702 41.8589 42.2435 45.2436 46.3805 46.8809 46.9528 47.1275 47.2878 47.4273 47.5453 47.7305 47.8310 47.9381 47.9735 47.9891 48.0365 48.0701 48.1913 48.2585 48.3056 48.3881 48.4815 48.5211 48.8489 48.8884 49.2431 49.3651 49.4780 50.3652 50.5605 50.7826 51.3516 51.5123 52.3251 52.7013 52.8345 53.1751 53.7045 53.9430 54.1123 54.6547 54.8436 55.7657 57.7979 63.5681 65.9646 66.5836 66.9851 67.1688 67.7090 67.7621 68.2909 69.0012 69.7590 71.8437 71.9466 72.9811 73.3666 73.4649 73.5198 73.7887 74.3116 74.4493 75.5669 76.2797 77.3567 81.4504 84.1282 87.9104 89.2053 89.5928 271.0465 688.3586 689.2655 689.5249 692.9919 693.3192 693.8763 695.4598 696.5888 698.9695 890.3251 891.0607 899.9184 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705154 -0.413252 -0.411955 -0.421469 -0.731203 0.435316 0.476428 0.453506 -0.910020 0.508207 -0.870699 0.483184 0.478561 0.439580 -0.861163 0.444968 -0.866677 0.427056 0.469601 -0.868824 0.447580 0.450260 -0.853577 0.434703 0.460716 -0.911871 0.481643 0.484302 -0.886907 0.430701 0.496153 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2948 9.4133 9.4120 9.4215 8.7312 0.5647 0.5236 0.5465 8.9100 0.4918 8.8707 0.5168 0.5214 0.5604 8.8612 0.5550 8.8667 0.5729 0.5304 8.8688 0.5524 0.5497 8.8536 0.5653 0.5393 8.9119 0.5184 0.5157 8.8869 0.5693 0.5038 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7052 -0.4133 -0.4120 -0.4215 -0.7312 0.4353 0.4764 0.4535 -0.9100 0.5082 -0.8707 0.4832 0.4786 0.4396 -0.8612 0.4450 -0.8667 0.4271 0.4696 -0.8688 0.4476 0.4503 -0.8536 0.4347 0.4607 -0.9119 0.4816 0.4843 -0.8869 0.4307 0.4962 3.6514 1.0004 0.9854 0.9880 1.8952 0.7887 0.8029 0.8093 1.6648 0.7493 1.6958 0.7800 0.8005 0.7897 1.6980 0.8004 1.6753 0.7981 0.8009 1.6903 0.8031 0.8143 1.7021 0.7950 0.8054 1.6628 0.7960 0.7951 1.6804 0.7972 0.7714 3.6514 1.0004 0.9854 0.9880 1.8952 0.7887 0.8029 0.8093 1.6648 0.7493 1.6958 0.7800 0.8005 0.7897 1.6980 0.8004 1.6753 0.7981 0.8009 1.6903 0.8031 0.8143 1.7021 0.7950 0.8054 1.6628 0.7960 0.7951 1.6804 0.7972 0.7714 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8463 0.9119 0.8545 0.9295 0.1121 0.7759 0.1529 0.6165 0.1826 0.7097 0.3644 0.6164 0.3801 0.6601 0.7868 0.1082 0.1810 0.7575 0.7974 0.6668 0.1812 0.1291 0.7455 0.7086 0.1040 0.7887 0.6944 0.1846 0.6100 0.6069 0.7930 0.6096 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013600336 -1010.460428310778 -1.96602 3.45842 1.49240 13.27941 -13.74496 -0.46555 -3.43777 3.41376 -0.02401 1.56351 3.97413 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7125,-1.5303,.4597;.3311,-2.6966,-.2567;.3462,-.4112,-.2853;-.014,-1.5434,1.685;2.1333,-1.4566,.6855;2.463,-2.1837,1.216;-1.0071,1.7134,1.4159;-2.6863,-1.0349,-.1029;-1.7341,1.8123,.74;-1.2533,2.0473,-.3438;-1.9507,-1.9798,-1.6083;-1.1437,-2.3441,-1.2004;-2.2143,.9383,.7254;-2.4233,-2.7161,-2.0006;-2.8169,-.6112,.761;-2.2041,-1.0795,1.3375;1.8048,2.6539,-1.0075;2.0286,3.5481,-.742;2.166,2.0642,-.3144;.208,1.3369,2.4927;.094,.3858,2.5979;1.0806,1.4126,2.0729;-.8894,.2291,-3.0217;.0294,-.0538,-3.0328;-1.358,-.5088,-2.5928;-.7682,2.308,-1.3957;.2125,2.452,-1.2732;-.8718,1.5469,-2.0348;2.6948,1.1073,1.0852;3.5596,1.2324,1.481;2.59,.1354,.9182; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.7490292309 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 2.130e-02 Time for diagonalization 0.020 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 0.032 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7125,-1.5303,.4597;.3311,-2.6966,-.2567;.3462,-.4112,-.2853;-.014,-1.5434,1.685;2.1333,-1.4566,.6855;2.463,-2.1837,1.216;-1.0071,1.7134,1.4159;-2.6863,-1.0349,-.1029;-1.7341,1.8123,.74;-1.2533,2.0473,-.3438;-1.9507,-1.9798,-1.6083;-1.1437,-2.3441,-1.2004;-2.2143,.9383,.7254;-2.4233,-2.7161,-2.0006;-2.8169,-.6112,.761;-2.2041,-1.0795,1.3375;1.8048,2.6539,-1.0075;2.0286,3.5481,-.742;2.166,2.0642,-.3144;.208,1.3369,2.4927;.094,.3858,2.5979;1.0806,1.4126,2.0729;-.8894,.2291,-3.0217;.0294,-.0538,-3.0328;-1.358,-.5088,-2.5928;-.7682,2.308,-1.3957;.2125,2.452,-1.2732;-.8718,1.5469,-2.0348;2.6948,1.1073,1.0852;3.5596,1.2324,1.481;2.59,.1354,.9182; -1010.55885929 1116.74902923 -2127.30788852 -3627.00455914 1499.69667062 -2014.96263306 1004.40377377 2.00612810 60.999780137314 60.999780137314 121.999560274628 -64.258411617782 -5.531987961059 -69.790399578841 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4286 -681.3973 -681.2148 -531.1806 -530.9291 -530.8054 -530.6874 -530.6585 -530.5469 -530.4164 -530.3557 -529.9805 -191.6868 -35.2741 -33.9822 -33.9509 -31.5183 -31.1403 -30.9638 -30.8085 -30.5488 -30.3603 -30.3142 -30.0521 -29.7729 -17.2486 -17.0846 -17.0296 -16.9016 -16.8526 -16.6008 -16.4799 -16.3225 -16.1882 -16.1073 -15.6211 -14.9218 -14.7457 -13.7727 -13.5329 -13.4419 -13.0122 -12.7154 -12.5871 -12.4137 -12.4067 -12.1909 -12.1430 -11.8041 -11.6480 -11.6093 -11.2364 -10.8892 -10.8704 -10.7635 -10.4816 -10.3471 -10.2954 -10.1735 -10.0976 -9.8057 2.3454 2.8620 3.5946 3.9498 4.1618 4.3834 5.2749 5.7318 6.5607 7.0189 7.1842 7.3900 7.9422 8.1698 8.2908 8.7441 9.1978 9.5838 9.9156 10.0172 10.7713 10.9406 13.1063 13.3782 13.8667 15.4290 20.2883 21.1900 22.3286 22.9640 23.1685 23.2733 23.5834 23.9497 24.0221 24.5675 24.7565 24.9456 25.0941 25.3154 25.9284 26.1430 26.4907 26.5586 26.7539 27.2408 27.3545 27.5975 27.9200 28.0736 28.4574 29.2817 29.4715 29.8379 30.2113 30.5351 30.8128 30.9103 31.2344 31.3763 31.6561 31.8916 32.0919 32.6210 33.1882 33.3407 33.4251 33.7378 33.9197 34.0870 34.4712 34.7742 35.2148 35.4946 35.7448 36.0412 36.5829 36.9421 37.3042 37.9337 38.0374 38.4501 39.2965 39.6769 40.7485 41.2739 41.8497 42.2400 45.2426 46.3845 46.8789 46.9567 47.1243 47.2830 47.4329 47.5471 47.7344 47.8328 47.9426 47.9752 47.9889 48.0377 48.0720 48.1889 48.2632 48.3043 48.3942 48.4786 48.5172 48.8443 48.8865 49.2425 49.3643 49.4742 50.3759 50.5634 50.7947 51.3496 51.5069 52.3286 52.7100 52.8375 53.1746 53.7078 53.9466 54.1221 54.6542 54.8433 55.7638 57.8068 63.5746 65.9631 66.5872 66.9959 67.1752 67.7181 67.7614 68.2913 69.0269 69.7628 71.8582 71.9606 72.9754 73.3659 73.4665 73.5189 73.8034 74.3367 74.4438 75.5682 76.2949 77.3479 81.4563 84.1300 87.9122 89.2063 89.5896 271.0506 688.3679 689.2732 689.5262 692.9925 693.3348 693.8790 695.4603 696.5888 698.9860 890.3262 891.0593 899.9216 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705029 -0.413256 -0.412047 -0.421387 -0.731046 0.435343 0.476661 0.453680 -0.909658 0.508138 -0.870902 0.483392 0.478830 0.439531 -0.861257 0.445037 -0.866591 0.426968 0.469431 -0.868817 0.447575 0.450475 -0.853666 0.434521 0.460709 -0.912070 0.481359 0.484059 -0.886924 0.430701 0.496182 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2950 9.4133 9.4120 9.4214 8.7310 0.5647 0.5233 0.5463 8.9097 0.4919 8.8709 0.5166 0.5212 0.5605 8.8613 0.5550 8.8666 0.5730 0.5306 8.8688 0.5524 0.5495 8.8537 0.5655 0.5393 8.9121 0.5186 0.5159 8.8869 0.5693 0.5038 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7050 -0.4133 -0.4120 -0.4214 -0.7310 0.4353 0.4767 0.4537 -0.9097 0.5081 -0.8709 0.4834 0.4788 0.4395 -0.8613 0.4450 -0.8666 0.4270 0.4694 -0.8688 0.4476 0.4505 -0.8537 0.4345 0.4607 -0.9121 0.4814 0.4841 -0.8869 0.4307 0.4962 3.6516 1.0004 0.9852 0.9881 1.8954 0.7887 0.8027 0.8092 1.6653 0.7493 1.6957 0.7798 0.8002 0.7897 1.6982 0.8004 1.6752 0.7981 0.8010 1.6905 0.8030 0.8142 1.7018 0.7950 0.8054 1.6625 0.7963 0.7953 1.6804 0.7972 0.7714 3.6516 1.0004 0.9852 0.9881 1.8954 0.7887 0.8027 0.8092 1.6653 0.7493 1.6957 0.7798 0.8002 0.7897 1.6982 0.8004 1.6752 0.7981 0.8010 1.6905 0.8030 0.8142 1.7018 0.7950 0.8054 1.6625 0.7963 0.7953 1.6804 0.7972 0.7714 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8458 0.9118 0.8547 0.9298 0.1126 0.7759 0.1528 0.6160 0.1830 0.7092 0.3662 0.6156 0.3782 0.6595 0.7868 0.1081 0.1816 0.7574 0.7975 0.6673 0.1807 0.1288 0.7457 0.7082 0.1043 0.7889 0.6945 0.1840 0.6108 0.6077 0.7930 0.6097 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013602707 -1010.460438199927 -1.95124 3.44562 1.49438 13.27349 -13.74298 -0.46949 -3.44613 3.43120 -0.01493 1.56646 3.98163 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7089,-1.528,.4638;.3297,-2.6942,-.2545;.3431,-.409,-.2822;-.0202,-1.5426,1.6873;2.1291,-1.4544,.6928;2.4557,-2.1832,1.2231;-1.0037,1.7068,1.42;-2.6795,-1.0376,-.1076;-1.733,1.8053,.7453;-1.2586,2.0449,-.3298;-1.9399,-1.9774,-1.6092;-1.1334,-2.3393,-1.1982;-2.211,.9287,.7263;-2.4092,-2.7153,-2.0032;-2.8144,-.6129,.7556;-2.2068,-1.0833,1.336;1.8128,2.6442,-1.0225;2.0448,3.5388,-.768;2.1707,2.0597,-.3238;.2081,1.3377,2.495;.0954,.3871,2.6054;1.0804,1.413,2.0737;-.9008,.2367,-3.0279;.0188,-.0414,-3.0483;-1.3606,-.504,-2.5944;-.771,2.3104,-1.3894;.21,2.4498,-1.2729;-.8799,1.5542,-2.032;2.6917,1.1089,1.0893;3.5548,1.2339,1.4877;2.5871,.1367,.9237; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.0230975504 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 2.129e-02 Time for diagonalization 0.020 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 0.033 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7089,-1.528,.4638;.3297,-2.6942,-.2545;.3431,-.409,-.2822;-.0202,-1.5426,1.6873;2.1291,-1.4544,.6928;2.4557,-2.1832,1.2231;-1.0037,1.7068,1.42;-2.6795,-1.0376,-.1076;-1.733,1.8053,.7453;-1.2586,2.0449,-.3298;-1.9399,-1.9774,-1.6092;-1.1334,-2.3393,-1.1982;-2.211,.9287,.7263;-2.4092,-2.7153,-2.0032;-2.8144,-.6129,.7556;-2.2068,-1.0833,1.336;1.8128,2.6442,-1.0225;2.0448,3.5388,-.768;2.1707,2.0597,-.3238;.2081,1.3377,2.495;.0954,.3871,2.6054;1.0804,1.413,2.0737;-.9008,.2367,-3.0279;.0188,-.0414,-3.0483;-1.3606,-.504,-2.5944;-.771,2.3104,-1.3894;.21,2.4498,-1.2729;-.8799,1.5542,-2.032;2.6917,1.1089,1.0893;3.5548,1.2339,1.4877;2.5871,.1367,.9237; -1010.55901568 1117.02309755 -2127.58211323 -3627.55130991 1499.96919667 -2014.96551056 1004.40649488 2.00612553 60.999769928376 60.999769928376 121.999539856752 -64.258749730874 -5.532138734008 -69.790888464882 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4411 -681.4081 -681.2111 -531.1739 -530.9276 -530.7495 -530.7333 -530.6373 -530.5202 -530.4352 -530.3715 -529.9870 -191.6936 -35.2810 -33.9918 -33.9541 -31.5070 -31.1332 -30.9638 -30.8104 -30.5360 -30.3701 -30.3075 -30.0576 -29.7799 -17.2501 -17.0825 -17.0283 -16.8978 -16.8255 -16.5877 -16.4982 -16.3065 -16.1981 -16.1208 -15.6272 -14.9299 -14.7469 -13.7613 -13.5386 -13.4422 -13.0179 -12.7166 -12.5913 -12.4199 -12.4024 -12.1879 -12.1466 -11.8004 -11.6515 -11.6099 -11.2414 -10.8967 -10.8650 -10.7610 -10.4645 -10.3413 -10.2755 -10.1888 -10.1140 -9.8113 2.3525 2.8702 3.5980 3.9532 4.1755 4.3824 5.2655 5.7382 6.5809 7.0232 7.1904 7.4005 7.9433 8.1694 8.2958 8.7412 9.1951 9.5884 9.9200 10.0256 10.7633 10.9508 13.0983 13.3718 13.8615 15.4179 20.2932 21.1772 22.3675 22.9685 23.1725 23.2670 23.5810 23.9469 24.0463 24.5663 24.7481 24.9568 25.0753 25.3012 25.9327 26.1533 26.5069 26.5684 26.7613 27.2324 27.3470 27.5972 27.9176 28.0800 28.4573 29.2896 29.4899 29.8326 30.2154 30.5397 30.8181 30.9008 31.2400 31.3811 31.6569 31.8966 32.0789 32.6127 33.1934 33.3455 33.4345 33.7300 33.9033 34.0947 34.4995 34.7938 35.2294 35.5017 35.7614 36.0464 36.5942 36.9460 37.2814 37.9345 38.0189 38.4982 39.3005 39.6839 40.7307 41.2804 41.8323 42.2379 45.2335 46.3780 46.8672 46.9511 47.1181 47.2975 47.4452 47.5533 47.7434 47.8392 47.9550 47.9762 47.9905 48.0353 48.0713 48.1827 48.2795 48.2984 48.4143 48.4694 48.5054 48.8324 48.8818 49.2339 49.3560 49.4617 50.3727 50.5604 50.7976 51.3599 51.5112 52.3250 52.7221 52.8463 53.1739 53.7166 53.9552 54.1480 54.6621 54.8484 55.7653 57.8177 63.5758 65.9555 66.5907 67.0272 67.1927 67.7311 67.7651 68.2938 69.0913 69.7872 71.8792 71.9938 72.9609 73.3612 73.4657 73.5168 73.8395 74.3575 74.4804 75.5679 76.3242 77.3340 81.4844 84.1249 87.9070 89.1891 89.5875 271.0472 688.3936 689.2921 689.5299 693.0036 693.3725 693.8854 695.4569 696.6112 698.9874 890.3189 891.0534 899.9225 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705075 -0.413419 -0.412127 -0.421272 -0.730913 0.435424 0.477586 0.454262 -0.909516 0.508451 -0.871504 0.484016 0.479817 0.439412 -0.861338 0.445342 -0.866064 0.426605 0.468741 -0.868733 0.447663 0.451073 -0.853673 0.433875 0.460457 -0.912641 0.480279 0.483125 -0.886770 0.430649 0.496117 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2949 9.4134 9.4121 9.4213 8.7309 0.5646 0.5224 0.5457 8.9095 0.4915 8.8715 0.5160 0.5202 0.5606 8.8613 0.5547 8.8661 0.5734 0.5313 8.8687 0.5523 0.5489 8.8537 0.5661 0.5395 8.9126 0.5197 0.5169 8.8868 0.5694 0.5039 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7051 -0.4134 -0.4121 -0.4213 -0.7309 0.4354 0.4776 0.4543 -0.9095 0.5085 -0.8715 0.4840 0.4798 0.4394 -0.8613 0.4453 -0.8661 0.4266 0.4687 -0.8687 0.4477 0.4511 -0.8537 0.4339 0.4605 -0.9126 0.4803 0.4831 -0.8868 0.4306 0.4961 3.6515 1.0003 0.9851 0.9882 1.8957 0.7886 0.8019 0.8089 1.6655 0.7489 1.6954 0.7793 0.7994 0.7899 1.6990 0.8001 1.6752 0.7984 0.8014 1.6913 0.8027 0.8138 1.7009 0.7954 0.8055 1.6617 0.7974 0.7961 1.6807 0.7972 0.7713 3.6515 1.0003 0.9851 0.9882 1.8957 0.7886 0.8019 0.8089 1.6655 0.7489 1.6954 0.7793 0.7994 0.7899 1.6990 0.8001 1.6752 0.7984 0.8014 1.6913 0.8027 0.8138 1.7009 0.7954 0.8055 1.6617 0.7974 0.7961 1.6807 0.7972 0.7713 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8443 0.9119 0.8552 0.9303 0.1139 0.7758 0.1525 0.6134 0.1847 0.1006 0.7079 0.3717 0.6125 0.3724 0.6577 0.7869 0.1081 0.1837 0.7570 0.7978 0.6690 0.1790 0.1277 0.7459 0.7068 0.1054 0.7897 0.6947 0.1825 0.6135 0.6102 0.7930 0.6099 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013607807 -1010.460457684067 -1.91372 3.40989 1.49617 13.25549 -13.73587 -0.48038 -3.47364 3.48350 0.00986 1.57143 3.99426 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7096,-1.5277,.4642;.3295,-2.6942,-.2535;.3442,-.4095,-.2828;-.0192,-1.5418,1.6882;2.1301,-1.4545,.6937;2.4567,-2.1824,1.2252;-1.0028,1.7055,1.4212;-2.6787,-1.0366,-.1086;-1.7324,1.804,.7465;-1.2601,2.0444,-.3258;-1.9389,-1.9771,-1.6112;-1.1323,-2.3381,-1.1996;-2.21,.9268,.7268;-2.4076,-2.7162,-2.0036;-2.8144,-.6127,.7549;-2.2084,-1.0844,1.3358;1.8143,2.64,-1.0262;2.05,3.5348,-.776;2.1713,2.0576,-.3256;.2073,1.3377,2.4956;.0951,.3871,2.6064;1.0801,1.4127,2.0749;-.9041,.2384,-3.0285;.0161,-.0369,-3.0522;-1.3605,-.5042,-2.5946;-.7725,2.312,-1.3886;.2085,2.4501,-1.2738;-.8826,1.5569,-2.032;2.6908,1.1097,1.0915;3.5531,1.2354,1.4914;2.5872,.1373,.9272; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.9146009789 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 2.129e-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 0.011 sec Total time needed 0.031 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7096,-1.5277,.4642;.3295,-2.6942,-.2535;.3442,-.4095,-.2828;-.0192,-1.5418,1.6882;2.1301,-1.4545,.6937;2.4567,-2.1824,1.2252;-1.0028,1.7055,1.4212;-2.6787,-1.0366,-.1086;-1.7324,1.804,.7465;-1.2601,2.0444,-.3258;-1.9389,-1.9771,-1.6112;-1.1323,-2.3381,-1.1996;-2.21,.9268,.7268;-2.4076,-2.7162,-2.0036;-2.8144,-.6127,.7549;-2.2084,-1.0844,1.3358;1.8143,2.64,-1.0262;2.05,3.5348,-.776;2.1713,2.0576,-.3256;.2073,1.3377,2.4956;.0951,.3871,2.6064;1.0801,1.4127,2.0749;-.9041,.2384,-3.0285;.0161,-.0369,-3.0522;-1.3605,-.5042,-2.5946;-.7725,2.312,-1.3886;.2085,2.4501,-1.2738;-.8826,1.5569,-2.032;2.6908,1.1097,1.0915;3.5531,1.2354,1.4914;2.5872,.1373,.9272; -1010.55897850 1116.91460098 -2127.47357948 -3627.33604174 1499.86246227 -2014.96483311 1004.40585461 2.00612613 60.999768713106 60.999768713106 121.999537426212 -64.258631584347 -5.532095322947 -69.790726907294 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4373 -681.4081 -681.2141 -531.1733 -530.9280 -530.7446 -530.7386 -530.6317 -530.5137 -530.4455 -530.3792 -529.9855 -191.6950 -35.2795 -33.9885 -33.9558 -31.5059 -31.1335 -30.9642 -30.8118 -30.5319 -30.3774 -30.3061 -30.0609 -29.7761 -17.2485 -17.0820 -17.0270 -16.8964 -16.8192 -16.5824 -16.5025 -16.3024 -16.2030 -16.1264 -15.6259 -14.9275 -14.7468 -13.7591 -13.5407 -13.4421 -13.0172 -12.7152 -12.5930 -12.4222 -12.4038 -12.1868 -12.1481 -11.7988 -11.6520 -11.6106 -11.2409 -10.8948 -10.8652 -10.7608 -10.4592 -10.3416 -10.2707 -10.1966 -10.1204 -9.8096 2.3525 2.8704 3.5983 3.9510 4.1801 4.3834 5.2595 5.7379 6.5790 7.0270 7.1885 7.4023 7.9418 8.1654 8.2956 8.7427 9.1891 9.5880 9.9200 10.0253 10.7605 10.9492 13.0909 13.3737 13.8589 15.4152 20.2927 21.1703 22.3798 22.9707 23.1739 23.2675 23.5814 23.9462 24.0551 24.5717 24.7509 24.9623 25.0686 25.2984 25.9327 26.1550 26.5116 26.5742 26.7603 27.2277 27.3437 27.5971 27.9182 28.0796 28.4630 29.2919 29.4889 29.8395 30.2154 30.5396 30.8202 30.9001 31.2383 31.3837 31.6575 31.8988 32.0771 32.6131 33.1914 33.3433 33.4384 33.7283 33.8974 34.0945 34.5016 34.7927 35.2306 35.4950 35.7568 36.0422 36.5913 36.9444 37.2733 37.9317 38.0160 38.4991 39.3006 39.6865 40.7233 41.2662 41.8243 42.2398 45.2309 46.3729 46.8580 46.9473 47.1200 47.2974 47.4473 47.5534 47.7435 47.8399 47.9582 47.9734 47.9929 48.0339 48.0695 48.1800 48.2853 48.2950 48.4195 48.4644 48.4991 48.8281 48.8781 49.2293 49.3554 49.4597 50.3728 50.5563 50.7940 51.3600 51.5107 52.3208 52.7218 52.8463 53.1746 53.7208 53.9531 54.1485 54.6656 54.8484 55.7612 57.8126 63.5628 65.9578 66.5885 67.0307 67.2001 67.7254 67.7629 68.2946 69.0917 69.7883 71.8752 71.9992 72.9564 73.3522 73.4610 73.5229 73.8489 74.3548 74.4746 75.5608 76.3314 77.3337 81.4758 84.1198 87.8959 89.1753 89.5959 271.0380 688.3933 689.2896 689.5286 693.0040 693.3777 693.8867 695.4535 696.6136 698.9852 890.3108 891.0553 899.9161 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705363 -0.413542 -0.411811 -0.421527 -0.731077 0.435353 0.477825 0.454362 -0.908912 0.508457 -0.871489 0.484027 0.479978 0.439435 -0.861156 0.445437 -0.865988 0.426467 0.468618 -0.868793 0.447700 0.451223 -0.853869 0.433735 0.460473 -0.913211 0.480040 0.482951 -0.886650 0.430626 0.495956 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2946 9.4135 9.4118 9.4215 8.7311 0.5646 0.5222 0.5456 8.9089 0.4915 8.8715 0.5160 0.5200 0.5606 8.8612 0.5546 8.8660 0.5735 0.5314 8.8688 0.5523 0.5488 8.8539 0.5663 0.5395 8.9132 0.5200 0.5170 8.8867 0.5694 0.5040 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.4135 -0.4118 -0.4215 -0.7311 0.4354 0.4778 0.4544 -0.9089 0.5085 -0.8715 0.4840 0.4800 0.4394 -0.8612 0.4454 -0.8660 0.4265 0.4686 -0.8688 0.4477 0.4512 -0.8539 0.4337 0.4605 -0.9132 0.4800 0.4830 -0.8867 0.4306 0.4960 3.6511 1.0002 0.9856 0.9879 1.8954 0.7887 0.8017 0.8088 1.6662 0.7489 1.6955 0.7793 0.7992 0.7898 1.6994 0.8000 1.6751 0.7985 0.8015 1.6914 0.8027 0.8138 1.7005 0.7954 0.8055 1.6611 0.7976 0.7962 1.6808 0.7972 0.7715 3.6511 1.0002 0.9856 0.9879 1.8954 0.7887 0.8017 0.8088 1.6662 0.7489 1.6955 0.7793 0.7992 0.7898 1.6994 0.8000 1.6751 0.7985 0.8015 1.6914 0.8027 0.8138 1.7005 0.7954 0.8055 1.6611 0.7976 0.7962 1.6808 0.7972 0.7715 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8441 0.9125 0.8549 0.9299 0.1139 0.7759 0.1526 0.6126 0.1853 0.1006 0.7078 0.3738 0.6119 0.3703 0.6577 0.7869 0.1083 0.1841 0.7571 0.7979 0.6694 0.1784 0.1273 0.7458 0.7064 0.1057 0.7898 0.6945 0.1820 0.6144 0.6108 0.7930 0.6100 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013604697 -1010.460462000550 -1.91565 3.40962 1.49398 13.25585 -13.73625 -0.48039 -3.47602 3.49562 0.01960 1.56944 3.98919 Orca 5.0.4 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 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7096,-1.5277,.4642;.3295,-2.6942,-.2535;.3442,-.4095,-.2828;-.0192,-1.5418,1.6882;2.1301,-1.4545,.6937;2.4567,-2.1824,1.2252;-1.0028,1.7055,1.4212;-2.6787,-1.0366,-.1086;-1.7324,1.804,.7465;-1.2601,2.0444,-.3258;-1.9389,-1.9771,-1.6112;-1.1323,-2.3381,-1.1996;-2.21,.9268,.7268;-2.4076,-2.7162,-2.0036;-2.8144,-.6127,.7549;-2.2084,-1.0844,1.3358;1.8143,2.64,-1.0262;2.05,3.5348,-.776;2.1713,2.0576,-.3256;.2073,1.3377,2.4956;.0951,.3871,2.6064;1.0801,1.4127,2.0749;-.9041,.2384,-3.0285;.0161,-.0369,-3.0522;-1.3605,-.5042,-2.5946;-.7725,2.312,-1.3886;.2085,2.4501,-1.2738;-.8826,1.5569,-2.032;2.6908,1.1097,1.0915;3.5531,1.2354,1.4914;2.5872,.1373,.9272; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1116.9146009789 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 2.129e-02 Time for diagonalization 0.021 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 0.034 sec 0 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;9,26,10;15;11;17;20;23;29/E:(2,3,4);(1,2);;;;;;/CRV:1.4;1.3,2.3,3.2;;;;;;/rA:31nB4FFFOHHHO3H2OHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.7096,-1.5277,.4642;.3295,-2.6942,-.2535;.3442,-.4095,-.2828;-.0192,-1.5418,1.6882;2.1301,-1.4545,.6937;2.4567,-2.1824,1.2252;-1.0028,1.7055,1.4212;-2.6787,-1.0366,-.1086;-1.7324,1.804,.7465;-1.2601,2.0444,-.3258;-1.9389,-1.9771,-1.6112;-1.1323,-2.3381,-1.1996;-2.21,.9268,.7268;-2.4076,-2.7162,-2.0036;-2.8144,-.6127,.7549;-2.2084,-1.0844,1.3358;1.8143,2.64,-1.0262;2.05,3.5348,-.776;2.1713,2.0576,-.3256;.2073,1.3377,2.4956;.0951,.3871,2.6064;1.0801,1.4127,2.0749;-.9041,.2384,-3.0285;.0161,-.0369,-3.0522;-1.3605,-.5042,-2.5946;-.7725,2.312,-1.3886;.2085,2.4501,-1.2738;-.8826,1.5569,-2.032;2.6908,1.1097,1.0915;3.5531,1.2354,1.4914;2.5872,.1373,.9272; -1010.55897391 1116.91460098 -2127.47357489 -3627.33565008 1499.86207519 -2014.96452606 1004.40555215 2.00612643 60.999768713722 60.999768713722 121.999537427444 -64.258623102231 -5.532095040097 -69.790718142328 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4362 -681.4071 -681.2153 -531.1728 -530.9278 -530.7442 -530.7380 -530.6315 -530.5141 -530.4459 -530.3791 -529.9843 -191.6945 -35.2793 -33.9881 -33.9558 -31.5057 -31.1333 -30.9641 -30.8117 -30.5319 -30.3774 -30.3061 -30.0608 -29.7756 -17.2483 -17.0818 -17.0269 -16.8963 -16.8191 -16.5822 -16.5023 -16.3025 -16.2030 -16.1265 -15.6256 -14.9272 -14.7467 -13.7589 -13.5405 -13.4420 -13.0169 -12.7152 -12.5929 -12.4221 -12.4036 -12.1866 -12.1479 -11.7986 -11.6518 -11.6107 -11.2408 -10.8944 -10.8650 -10.7607 -10.4591 -10.3414 -10.2708 -10.1966 -10.1203 -9.8091 2.3525 2.8704 3.5983 3.9510 4.1800 4.3835 5.2595 5.7380 6.5791 7.0271 7.1885 7.4024 7.9419 8.1655 8.2957 8.7428 9.1892 9.5882 9.9201 10.0254 10.7607 10.9494 13.0912 13.3739 13.8591 15.4154 20.2928 21.1704 22.3798 22.9707 23.1741 23.2676 23.5814 23.9462 24.0551 24.5717 24.7509 24.9624 25.0687 25.2984 25.9327 26.1551 26.5116 26.5743 26.7603 27.2277 27.3438 27.5972 27.9183 28.0797 28.4631 29.2920 29.4890 29.8396 30.2156 30.5397 30.8203 30.9001 31.2384 31.3837 31.6575 31.8989 32.0773 32.6133 33.1915 33.3434 33.4385 33.7285 33.8975 34.0946 34.5017 34.7927 35.2308 35.4951 35.7568 36.0423 36.5914 36.9445 37.2734 37.9317 38.0160 38.4992 39.3007 39.6866 40.7235 41.2664 41.8244 42.2399 45.2311 46.3731 46.8581 46.9474 47.1201 47.2976 47.4475 47.5535 47.7436 47.8400 47.9583 47.9734 47.9930 48.0341 48.0696 48.1801 48.2854 48.2951 48.4194 48.4644 48.4991 48.8282 48.8781 49.2294 49.3555 49.4598 50.3730 50.5564 50.7942 51.3602 51.5109 52.3209 52.7219 52.8465 53.1747 53.7209 53.9533 54.1487 54.6658 54.8486 55.7613 57.8127 63.5632 65.9580 66.5887 67.0306 67.2002 67.7256 67.7631 68.2947 69.0919 69.7884 71.8755 71.9993 72.9565 73.3522 73.4611 73.5230 73.8489 74.3549 74.4748 75.5609 76.3316 77.3339 81.4761 84.1201 87.8962 89.1755 89.5960 271.0384 688.3935 689.2897 689.5287 693.0039 693.3778 693.8870 695.4542 696.6139 698.9856 890.3111 891.0557 899.9161 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.705363 -0.413536 -0.411825 -0.421523 -0.731061 0.435346 0.477824 0.454365 -0.908909 0.508455 -0.871482 0.484023 0.479977 0.439432 -0.861163 0.445441 -0.865984 0.426464 0.468616 -0.868795 0.447700 0.451225 -0.853874 0.433736 0.460473 -0.913203 0.480036 0.482949 -0.886647 0.430624 0.495951 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2946 9.4135 9.4118 9.4215 8.7311 0.5647 0.5222 0.5456 8.9089 0.4915 8.8715 0.5160 0.5200 0.5606 8.8612 0.5546 8.8660 0.5735 0.5314 8.8688 0.5523 0.5488 8.8539 0.5663 0.5395 8.9132 0.5200 0.5171 8.8866 0.5694 0.5040 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7054 -0.4135 -0.4118 -0.4215 -0.7311 0.4353 0.4778 0.4544 -0.9089 0.5085 -0.8715 0.4840 0.4800 0.4394 -0.8612 0.4454 -0.8660 0.4265 0.4686 -0.8688 0.4477 0.4512 -0.8539 0.4337 0.4605 -0.9132 0.4800 0.4829 -0.8866 0.4306 0.4960 3.6511 1.0002 0.9855 0.9879 1.8954 0.7887 0.8017 0.8088 1.6662 0.7489 1.6955 0.7793 0.7992 0.7898 1.6994 0.8000 1.6751 0.7985 0.8015 1.6914 0.8027 0.8138 1.7005 0.7954 0.8055 1.6611 0.7976 0.7962 1.6808 0.7972 0.7715 3.6511 1.0002 0.9855 0.9879 1.8954 0.7887 0.8017 0.8088 1.6662 0.7489 1.6955 0.7793 0.7992 0.7898 1.6994 0.8000 1.6751 0.7985 0.8015 1.6914 0.8027 0.8138 1.7005 0.7954 0.8055 1.6611 0.7976 0.7962 1.6808 0.7972 0.7715 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8441 0.9124 0.8549 0.9299 0.1139 0.7759 0.1526 0.6126 0.1853 0.1006 0.7078 0.3738 0.6119 0.3703 0.6577 0.7869 0.1083 0.1841 0.7571 0.7979 0.6694 0.1784 0.1273 0.7458 0.7064 0.1057 0.7898 0.6945 0.1820 0.6144 0.6108 0.7930 0.6100 0 1 0 2 0 3 0 4 1 11 4 5 4 30 6 8 6 19 7 10 7 14 8 9 8 12 9 25 10 11 10 13 10 24 12 14 14 15 16 17 16 18 16 26 18 28 19 20 19 21 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013604697 -1010.460457415355 -1.91565 3.40955 1.49391 13.25585 -13.73629 -0.48043 -3.47602 3.49568 0.01966 1.56938 3.98906