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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7319,-1.546,.7269;-.3096,-.598,.6728;.7708,-2.1405,1.972;.4842,-2.5444,-.2602;1.9705,-.8312,.4116;2.7023,-1.4386,.276;-.6234,-.4086,-2.7099;1.1576,1.8502,-.8511;-.3921,.5557,-2.8277;-1.1549,1.1253,-2.3319;-3.0309,-.406,-.3045;-2.9899,-1.0627,-1.0065;.491,.7646,-2.2929;-2.2713,-.6157,.2519;1.5631,1.1671,-1.4213;1.8007,.4367,-.8117;-1.1024,-1.9208,-2.3092;-1.0448,-2.598,-2.9863;-.5474,-2.2217,-1.5621;-.0747,1.9087,2.5463;.8111,1.5109,2.7179;-.6739,1.1581,2.5492;-.0788,2.834,.1155;-.0838,2.4932,1.0584;.045,3.7836,.1731;-2.0513,1.8147,-1.5221;-2.5447,1.1167,-1.0321;-1.4906,2.2799,-.8658;2.2777,.6113,2.8215;2.3116,.1693,1.9554;2.1537,-.1093,3.4441; 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 1107.5043557681 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 2.035e-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 0.032 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7319,-1.546,.7269;-.3096,-.598,.6728;.7708,-2.1405,1.972;.4842,-2.5444,-.2602;1.9705,-.8312,.4116;2.7023,-1.4386,.276;-.6234,-.4086,-2.7099;1.1576,1.8502,-.8511;-.3921,.5557,-2.8277;-1.1549,1.1253,-2.3319;-3.0309,-.406,-.3045;-2.9899,-1.0627,-1.0065;.491,.7646,-2.2929;-2.2713,-.6157,.2519;1.5631,1.1671,-1.4213;1.8007,.4367,-.8117;-1.1024,-1.9208,-2.3092;-1.0448,-2.598,-2.9863;-.5474,-2.2217,-1.5621;-.0747,1.9087,2.5463;.8111,1.5109,2.7179;-.6739,1.1581,2.5492;-.0788,2.834,.1155;-.0838,2.4932,1.0584;.045,3.7836,.1731;-2.0513,1.8147,-1.5221;-2.5447,1.1167,-1.0321;-1.4906,2.2799,-.8658;2.2777,.6113,2.8215;2.3116,.1693,1.9554;2.1537,-.1093,3.4441; -1010.56196244 1107.50435577 -2118.06631821 -3607.52915623 1489.46283802 -2014.97767631 1004.41571387 2.00611923 61.000082939537 61.000082939537 122.000165879074 -64.258094527930 -5.534148571212 -69.792243099143 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 -681.8499 -681.8105 -681.2446 -531.6321 -531.4534 -530.8221 -530.7213 -530.6887 -530.6301 -530.5879 -530.4062 -530.3655 -192.0590 -35.6249 -34.4547 -34.1481 -32.2092 -31.3448 -30.9534 -30.8832 -30.6315 -30.5579 -30.3993 -30.1128 -30.0238 -17.7135 -17.6461 -17.3296 -17.2182 -16.7273 -16.6784 -16.5264 -16.4202 -16.3010 -16.1687 -15.9231 -15.2230 -15.1013 -14.0441 -13.7579 -13.5326 -13.1507 -13.0192 -12.8830 -12.6990 -12.6721 -12.5158 -12.3612 -12.1078 -11.9558 -11.8631 -11.4581 -11.2857 -11.1374 -10.7005 -10.6485 -10.5126 -10.3351 -10.2551 -10.2291 -10.0957 2.1300 2.8675 3.4144 3.8143 4.0979 4.7494 5.0631 5.9456 6.1149 6.3888 6.9633 7.3361 7.8698 8.0438 8.6026 8.7380 9.0723 9.2284 9.6555 9.9198 9.9504 10.7197 12.5142 12.9498 13.8364 15.0774 20.3951 20.6587 22.1524 22.3825 22.6946 23.0257 23.3835 23.5031 23.7183 24.1251 24.1660 24.7064 24.8469 25.2433 25.7633 25.9634 26.0729 26.3153 26.5080 26.8573 27.2310 27.4169 28.1336 28.3859 28.5705 28.8849 29.3295 29.6499 29.9498 30.7082 30.9099 30.9742 31.1927 31.4056 31.8094 31.9855 32.4507 32.6828 32.8058 32.9385 33.2244 33.4811 33.8290 34.0460 34.2977 34.6052 35.0143 35.3853 35.9140 36.2631 36.5165 36.6861 36.9389 37.5327 37.8388 38.1783 38.5373 38.9398 39.7461 40.7474 41.2805 42.0178 45.2513 45.8230 46.1203 46.5778 46.5824 47.0028 47.2551 47.4529 47.5756 47.6742 47.7505 47.8455 47.9535 47.9879 48.0898 48.1873 48.2968 48.3539 48.4814 48.5346 48.6280 48.6861 48.9259 48.9560 49.3080 49.5659 49.6058 49.8703 50.1795 50.4927 50.6001 51.2041 51.6993 52.6135 52.8317 53.2943 53.4590 53.9547 54.2895 54.7887 55.5785 56.7125 62.4109 65.3816 65.8078 66.6777 67.3153 68.3006 68.4732 68.9084 69.0774 69.5616 69.9125 71.2831 72.3726 72.4551 72.9506 73.6240 74.1098 74.8971 74.9557 75.7510 76.7596 77.2345 79.5986 83.9576 87.7105 88.9018 89.1661 270.4813 687.5947 689.1528 690.8685 691.4588 693.9340 694.6997 695.4366 695.6423 698.2341 890.2526 891.3413 899.2507 -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 0.712683 -0.417725 -0.368952 -0.415488 -0.757678 0.445172 0.483420 0.457089 -0.894857 0.489364 -0.849344 0.435531 0.493445 0.450650 -0.901922 0.478382 -0.880589 0.442489 0.486165 -0.871061 0.463312 0.432487 -0.891029 0.475482 0.435522 -0.898334 0.463129 0.461637 -0.854609 0.464390 0.431240 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 4.2873 9.4177 9.3690 9.4155 8.7577 0.5548 0.5166 0.5429 8.8949 0.5106 8.8493 0.5645 0.5066 0.5494 8.9019 0.5216 8.8806 0.5575 0.5138 8.8711 0.5367 0.5675 8.8910 0.5245 0.5645 8.8983 0.5369 0.5384 8.8546 0.5356 0.5688 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 0.7127 -0.4177 -0.3690 -0.4155 -0.7577 0.4452 0.4834 0.4571 -0.8949 0.4894 -0.8493 0.4355 0.4934 0.4506 -0.9019 0.4784 -0.8806 0.4425 0.4862 -0.8711 0.4633 0.4325 -0.8910 0.4755 0.4355 -0.8983 0.4631 0.4616 -0.8546 0.4644 0.4312 3.6392 0.9864 1.0444 0.9980 1.8827 0.7800 0.7954 0.8115 1.6812 0.7806 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6813 0.7874 0.7820 1.6825 0.8108 0.8003 1.6802 0.8010 0.7919 1.6772 0.8112 0.8090 1.6950 0.8008 0.7978 3.6392 0.9864 1.0444 0.9980 1.8827 0.7800 0.7954 0.8115 1.6812 0.7806 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6813 0.7874 0.7820 1.6825 0.8108 0.8003 1.6802 0.8010 0.7919 1.6772 0.8112 0.8090 1.6950 0.8008 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8562 1.0077 0.8335 0.8292 0.1243 0.7715 0.1297 0.1093 0.6110 0.1796 0.6859 0.1229 0.4884 0.5124 0.2912 0.7743 0.7345 0.1536 0.2659 0.6582 0.7854 0.6487 0.6518 0.7860 0.2016 0.1596 0.5961 0.7896 0.1319 0.6561 0.6735 0.6872 0.7926 0 1 0 2 0 3 0 4 3 18 4 5 4 15 4 29 6 8 6 16 7 14 7 22 8 9 8 12 9 25 10 11 10 13 10 26 12 14 14 15 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013688465 -1010.463223266189 -3.81340 4.04193 0.22853 14.87305 -15.32379 -0.45074 -7.11463 6.27415 -0.84048 0.98072 2.49278 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7322,-1.5463,.7271;-.3095,-.5986,.6734;.7718,-2.1407,1.9722;.4842,-2.5449,-.2599;1.9704,-.8313,.4112;2.7023,-1.4385,.2752;-.6235,-.4083,-2.71;1.1573,1.8508,-.8512;-.3923,.5558,-2.8278;-1.1554,1.125,-2.3322;-3.0316,-.4062,-.3052;-2.99,-1.0631,-1.0068;.4905,.7645,-2.2924;-2.2719,-.615,.2513;1.5626,1.1675,-1.4213;1.8005,.4373,-.8115;-1.1016,-1.9209,-2.3094;-1.0429,-2.5988,-2.9858;-.549,-2.2215,-1.5604;-.0747,1.9086,2.5463;.8109,1.5107,2.7183;-.6741,1.1581,2.5494;-.0788,2.8334,.1156;-.0829,2.493,1.0586;.0456,3.7832,.1728;-2.0518,1.8149,-1.5225;-2.5434,1.1172,-1.0303;-1.4909,2.2822,-.8679;2.2776,.611,2.8216;2.3117,.1693,1.9552;2.1533,-.1099,3.4437; 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 1107.4612060867 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 2.036e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.023 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7322,-1.5463,.7271;-.3095,-.5986,.6734;.7718,-2.1407,1.9722;.4842,-2.5449,-.2599;1.9704,-.8313,.4112;2.7023,-1.4385,.2752;-.6235,-.4083,-2.71;1.1573,1.8508,-.8512;-.3923,.5558,-2.8278;-1.1554,1.125,-2.3322;-3.0316,-.4062,-.3052;-2.99,-1.0631,-1.0068;.4905,.7645,-2.2924;-2.2719,-.615,.2513;1.5626,1.1675,-1.4213;1.8005,.4373,-.8115;-1.1016,-1.9209,-2.3094;-1.0429,-2.5988,-2.9858;-.549,-2.2215,-1.5604;-.0747,1.9086,2.5463;.8109,1.5107,2.7183;-.6741,1.1581,2.5494;-.0788,2.8334,.1156;-.0829,2.493,1.0586;.0456,3.7832,.1728;-2.0518,1.8149,-1.5225;-2.5434,1.1172,-1.0303;-1.4909,2.2822,-.8679;2.2776,.611,2.8216;2.3117,.1693,1.9552;2.1533,-.1099,3.4437; -1010.56194255 1107.46120609 -2118.02314863 -3607.44164413 1489.41849550 -2014.97739160 1004.41544905 2.00611947 61.000085253018 61.000085253018 122.000170506036 -64.258092139769 -5.534141142202 -69.792233281971 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 -681.8488 -681.8111 -681.2445 -531.6367 -531.4497 -530.8180 -530.7253 -530.6922 -530.6257 -530.5903 -530.4044 -530.3679 -192.0592 -35.6249 -34.4547 -34.1481 -32.2115 -31.3418 -30.9541 -30.8844 -30.6319 -30.5576 -30.4012 -30.1130 -30.0243 -17.7135 -17.6455 -17.3291 -17.2203 -16.7257 -16.6797 -16.5259 -16.4229 -16.3004 -16.1697 -15.9231 -15.2233 -15.1015 -14.0444 -13.7581 -13.5329 -13.1514 -13.0196 -12.8824 -12.6990 -12.6720 -12.5158 -12.3622 -12.1089 -11.9559 -11.8632 -11.4582 -11.2839 -11.1377 -10.6995 -10.6499 -10.5122 -10.3382 -10.2555 -10.2300 -10.0958 2.1293 2.8674 3.4135 3.8131 4.0977 4.7492 5.0631 5.9438 6.1133 6.3893 6.9628 7.3348 7.8698 8.0439 8.6015 8.7380 9.0699 9.2286 9.6551 9.9195 9.9517 10.7177 12.5138 12.9495 13.8379 15.0770 20.3952 20.6572 22.1506 22.3798 22.6937 23.0239 23.3806 23.5056 23.7215 24.1257 24.1647 24.7078 24.8439 25.2456 25.7631 25.9629 26.0715 26.3158 26.5093 26.8563 27.2302 27.4137 28.1342 28.3822 28.5709 28.8847 29.3267 29.6517 29.9519 30.7072 30.9174 30.9742 31.1919 31.4045 31.8093 31.9850 32.4500 32.6807 32.8043 32.9382 33.2232 33.4774 33.8262 34.0453 34.2991 34.6021 35.0143 35.3841 35.9148 36.2661 36.5199 36.6869 36.9373 37.5336 37.8402 38.1791 38.5349 38.9395 39.7448 40.7453 41.2761 42.0192 45.2504 45.8222 46.1199 46.5756 46.5807 47.0031 47.2532 47.4549 47.5753 47.6737 47.7507 47.8451 47.9529 47.9872 48.0893 48.1864 48.2976 48.3547 48.4796 48.5339 48.6280 48.6858 48.9257 48.9555 49.3084 49.5661 49.6044 49.8698 50.1800 50.4897 50.6006 51.2034 51.6987 52.6145 52.8296 53.2944 53.4583 53.9569 54.2867 54.7888 55.5766 56.7131 62.4101 65.3786 65.8066 66.6771 67.3138 68.3002 68.4737 68.9075 69.0739 69.5631 69.9065 71.2845 72.3698 72.4567 72.9457 73.6203 74.1152 74.8958 74.9547 75.7474 76.7650 77.2409 79.6025 83.9568 87.7089 88.9007 89.1654 270.4799 687.5950 689.1479 690.8675 691.4603 693.9340 694.6976 695.4375 695.6428 698.2350 890.2524 891.3406 899.2495 -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 0.712701 -0.417708 -0.368973 -0.415539 -0.757692 0.445183 0.483456 0.457062 -0.894830 0.489347 -0.849284 0.435541 0.493442 0.450602 -0.901901 0.478369 -0.880633 0.442519 0.486156 -0.871061 0.463311 0.432495 -0.891006 0.475492 0.435485 -0.898316 0.463143 0.461599 -0.854580 0.464372 0.431249 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 4.2873 9.4177 9.3690 9.4155 8.7577 0.5548 0.5165 0.5429 8.8948 0.5107 8.8493 0.5645 0.5066 0.5494 8.9019 0.5216 8.8806 0.5575 0.5138 8.8711 0.5367 0.5675 8.8910 0.5245 0.5645 8.8983 0.5369 0.5384 8.8546 0.5356 0.5688 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 0.7127 -0.4177 -0.3690 -0.4155 -0.7577 0.4452 0.4835 0.4571 -0.8948 0.4893 -0.8493 0.4355 0.4934 0.4506 -0.9019 0.4784 -0.8806 0.4425 0.4862 -0.8711 0.4633 0.4325 -0.8910 0.4755 0.4355 -0.8983 0.4631 0.4616 -0.8546 0.4644 0.4312 3.6392 0.9864 1.0443 0.9980 1.8827 0.7800 0.7954 0.8115 1.6812 0.7807 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6812 0.7874 0.7820 1.6825 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8090 1.6950 0.8008 0.7978 3.6392 0.9864 1.0443 0.9980 1.8827 0.7800 0.7954 0.8115 1.6812 0.7807 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6812 0.7874 0.7820 1.6825 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8090 1.6950 0.8008 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8563 1.0076 0.8334 0.8293 0.1243 0.7715 0.1297 0.1092 0.6110 0.1796 0.6858 0.1230 0.4886 0.5123 0.2911 0.7743 0.7345 0.1536 0.2660 0.6582 0.7854 0.6487 0.6518 0.7860 0.2016 0.1596 0.5961 0.7896 0.1318 0.6561 0.6737 0.6873 0.7925 0 1 0 2 0 3 0 4 3 18 4 5 4 15 4 29 6 8 6 16 7 14 7 22 8 9 8 12 9 25 10 11 10 13 10 26 12 14 14 15 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013687545 -1010.463213175508 -3.81525 4.04478 0.22953 14.87832 -15.32616 -0.44783 -7.11537 6.27703 -0.83833 0.97777 2.48530 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7324,-1.5464,.7273;-.3094,-.5988,.6734;.7721,-2.1406,1.9726;.4845,-2.5453,-.2594;1.9706,-.8313,.4112;2.7025,-1.4385,.2752;-.6236,-.4082,-2.7094;1.157,1.8507,-.8511;-.3925,.5558,-2.8279;-1.1554,1.1252,-2.3325;-3.0315,-.4057,-.3054;-2.9907,-1.0627,-1.0069;.4905,.7647,-2.2926;-2.2719,-.6152,.251;1.5623,1.1675,-1.4214;1.8002,.4371,-.8117;-1.1015,-1.921,-2.3086;-1.0437,-2.5983,-2.9857;-.5471,-2.2218,-1.5611;-.0746,1.9087,2.5463;.811,1.5108,2.7181;-.674,1.1582,2.5495;-.0782,2.8334,.1155;-.0834,2.4929,1.0585;.0458,3.7833,.1731;-2.0517,1.8154,-1.5226;-2.5447,1.1175,-1.0322;-1.4909,2.2808,-.8666;2.2775,.611,2.8216;2.3118,.1692,1.9552;2.1531,-.11,3.4437; 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 1107.4559730028 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 2.035e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7324,-1.5464,.7273;-.3094,-.5988,.6734;.7721,-2.1406,1.9726;.4845,-2.5453,-.2594;1.9706,-.8313,.4112;2.7025,-1.4385,.2752;-.6236,-.4082,-2.7094;1.157,1.8507,-.8511;-.3925,.5558,-2.8279;-1.1554,1.1252,-2.3325;-3.0315,-.4057,-.3054;-2.9907,-1.0627,-1.0069;.4905,.7647,-2.2926;-2.2719,-.6152,.251;1.5623,1.1675,-1.4214;1.8002,.4371,-.8117;-1.1015,-1.921,-2.3086;-1.0437,-2.5983,-2.9857;-.5471,-2.2218,-1.5611;-.0746,1.9087,2.5463;.811,1.5108,2.7181;-.674,1.1582,2.5495;-.0782,2.8334,.1155;-.0834,2.4929,1.0585;.0458,3.7833,.1731;-2.0517,1.8154,-1.5226;-2.5447,1.1175,-1.0322;-1.4909,2.2808,-.8666;2.2775,.611,2.8216;2.3118,.1692,1.9552;2.1531,-.11,3.4437; -1010.56195628 1107.45597300 -2118.01792928 -3607.43240523 1489.41447595 -2014.97764836 1004.41569208 2.00611924 61.000083052594 61.000083052594 122.000166105189 -64.258079130785 -5.534139938838 -69.792219069623 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 -681.8487 -681.8099 -681.2439 -531.6338 -531.4511 -530.8229 -530.7233 -530.6903 -530.6292 -530.5874 -530.4055 -530.3660 -192.0582 -35.6237 -34.4536 -34.1471 -32.2119 -31.3426 -30.9539 -30.8840 -30.6315 -30.5574 -30.4006 -30.1125 -30.0237 -17.7136 -17.6450 -17.3287 -17.2206 -16.7259 -16.6791 -16.5257 -16.4223 -16.2998 -16.1688 -15.9223 -15.2221 -15.1005 -14.0444 -13.7580 -13.5319 -13.1507 -13.0195 -12.8824 -12.6991 -12.6718 -12.5158 -12.3612 -12.1083 -11.9554 -11.8626 -11.4572 -11.2845 -11.1368 -10.7004 -10.6498 -10.5124 -10.3368 -10.2548 -10.2293 -10.0953 2.1297 2.8674 3.4142 3.8139 4.0975 4.7493 5.0632 5.9449 6.1139 6.3894 6.9631 7.3357 7.8704 8.0443 8.6009 8.7391 9.0710 9.2285 9.6555 9.9195 9.9510 10.7203 12.5142 12.9503 13.8384 15.0780 20.3947 20.6563 22.1521 22.3826 22.6943 23.0241 23.3822 23.5039 23.7178 24.1254 24.1657 24.7063 24.8463 25.2445 25.7633 25.9638 26.0724 26.3162 26.5096 26.8570 27.2314 27.4148 28.1343 28.3856 28.5695 28.8862 29.3301 29.6497 29.9516 30.7062 30.9123 30.9749 31.1931 31.4056 31.8087 31.9861 32.4499 32.6823 32.8060 32.9393 33.2226 33.4804 33.8276 34.0459 34.2983 34.6041 35.0145 35.3846 35.9159 36.2648 36.5136 36.6862 36.9379 37.5333 37.8407 38.1794 38.5375 38.9394 39.7448 40.7477 41.2787 42.0196 45.2508 45.8234 46.1203 46.5752 46.5804 47.0024 47.2548 47.4538 47.5758 47.6740 47.7503 47.8456 47.9530 47.9874 48.0895 48.1869 48.2975 48.3530 48.4810 48.5341 48.6283 48.6854 48.9257 48.9562 49.3088 49.5662 49.6026 49.8714 50.1812 50.4918 50.6018 51.2036 51.6992 52.6144 52.8310 53.2945 53.4593 53.9570 54.2875 54.7894 55.5771 56.7144 62.4117 65.3796 65.8076 66.6782 67.3150 68.3009 68.4740 68.9082 69.0746 69.5629 69.9048 71.2843 72.3738 72.4573 72.9493 73.6207 74.1082 74.8956 74.9540 75.7517 76.7650 77.2398 79.6008 83.9584 87.7099 88.9020 89.1663 270.4816 687.5939 689.1509 690.8668 691.4595 693.9346 694.6984 695.4376 695.6426 698.2349 890.2528 891.3418 899.2506 -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 0.712707 -0.417667 -0.369002 -0.415567 -0.757672 0.445172 0.483434 0.457132 -0.894769 0.489329 -0.849296 0.435541 0.493434 0.450607 -0.901972 0.478372 -0.880661 0.442485 0.486197 -0.871054 0.463317 0.432492 -0.891022 0.475498 0.435507 -0.898280 0.463102 0.461590 -0.854584 0.464372 0.431259 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 4.2873 9.4177 9.3690 9.4156 8.7577 0.5548 0.5166 0.5429 8.8948 0.5107 8.8493 0.5645 0.5066 0.5494 8.9020 0.5216 8.8807 0.5575 0.5138 8.8711 0.5367 0.5675 8.8910 0.5245 0.5645 8.8983 0.5369 0.5384 8.8546 0.5356 0.5687 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 0.7127 -0.4177 -0.3690 -0.4156 -0.7577 0.4452 0.4834 0.4571 -0.8948 0.4893 -0.8493 0.4355 0.4934 0.4506 -0.9020 0.4784 -0.8807 0.4425 0.4862 -0.8711 0.4633 0.4325 -0.8910 0.4755 0.4355 -0.8983 0.4631 0.4616 -0.8546 0.4644 0.4313 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7807 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6812 0.7875 0.7820 1.6826 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8090 1.6950 0.8008 0.7978 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7807 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6812 0.7875 0.7820 1.6826 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8090 1.6950 0.8008 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8564 1.0076 0.8334 0.8293 0.1243 0.7715 0.1297 0.1092 0.6111 0.1796 0.6857 0.1231 0.4887 0.5123 0.2911 0.7743 0.7346 0.1536 0.2660 0.6582 0.7854 0.6486 0.6518 0.7861 0.2016 0.1596 0.5961 0.7896 0.1318 0.6561 0.6737 0.6873 0.7925 0 1 0 2 0 3 0 4 3 18 4 5 4 15 4 29 6 8 6 16 7 14 7 22 8 9 8 12 9 25 10 11 10 13 10 26 12 14 14 15 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013687417 -1010.463226068302 -3.81889 4.04605 0.22716 14.87827 -15.32715 -0.44887 -7.11929 6.27873 -0.84057 0.97961 2.48998 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7325,-1.5465,.7274;-.3093,-.5989,.6737;.7723,-2.1409,1.9725;.4846,-2.5453,-.2595;1.9707,-.8314,.4113;2.7026,-1.4386,.2751;-.6235,-.4082,-2.7094;1.1562,1.8503,-.8507;-.3925,.5559,-2.8279;-1.1553,1.1254,-2.3328;-3.0315,-.4057,-.3051;-2.9904,-1.0619,-1.0074;.4905,.7651,-2.2928;-2.272,-.6155,.2513;1.5619,1.1675,-1.4212;1.7998,.4369,-.8119;-1.1014,-1.921,-2.3085;-1.0425,-2.5985,-2.9853;-.5476,-2.2216,-1.5604;-.0745,1.9088,2.5462;.8111,1.5107,2.7181;-.674,1.1583,2.5492;-.0785,2.8337,.1154;-.0828,2.493,1.0584;.0467,3.7833,.173;-2.0522,1.8154,-1.5228;-2.5451,1.1175,-1.0322;-1.4916,2.2812,-.8669;2.2775,.6108,2.8217;2.3118,.1693,1.9553;2.153,-.1103,3.4435; 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 1107.4373241941 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 2.035e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7325,-1.5465,.7274;-.3093,-.5989,.6737;.7723,-2.1409,1.9725;.4846,-2.5453,-.2595;1.9707,-.8314,.4113;2.7026,-1.4386,.2751;-.6235,-.4082,-2.7094;1.1562,1.8503,-.8507;-.3925,.5559,-2.8279;-1.1553,1.1254,-2.3328;-3.0315,-.4057,-.3051;-2.9904,-1.0619,-1.0074;.4905,.7651,-2.2928;-2.272,-.6155,.2513;1.5619,1.1675,-1.4212;1.7998,.4369,-.8119;-1.1014,-1.921,-2.3085;-1.0425,-2.5985,-2.9853;-.5476,-2.2216,-1.5604;-.0745,1.9088,2.5462;.8111,1.5107,2.7181;-.674,1.1583,2.5492;-.0785,2.8337,.1154;-.0828,2.493,1.0584;.0467,3.7833,.173;-2.0522,1.8154,-1.5228;-2.5451,1.1175,-1.0322;-1.4916,2.2812,-.8669;2.2775,.6108,2.8217;2.3118,.1693,1.9553;2.153,-.1103,3.4435; -1010.56195105 1107.43732419 -2117.99927524 -3607.39294541 1489.39367016 -2014.97747208 1004.41552103 2.00611941 61.000082637637 61.000082637637 122.000165275274 -64.258075038869 -5.534134528387 -69.792209567255 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 -681.8490 -681.8112 -681.2440 -531.6372 -531.4525 -530.8204 -530.7229 -530.6909 -530.6292 -530.5897 -530.4049 -530.3679 -192.0592 -35.6248 -34.4547 -34.1476 -32.2128 -31.3435 -30.9541 -30.8845 -30.6322 -30.5582 -30.4008 -30.1135 -30.0245 -17.7148 -17.6458 -17.3294 -17.2216 -16.7267 -16.6792 -16.5271 -16.4222 -16.3004 -16.1697 -15.9231 -15.2231 -15.1013 -14.0452 -13.7587 -13.5327 -13.1516 -13.0199 -12.8830 -12.6999 -12.6728 -12.5163 -12.3619 -12.1090 -11.9563 -11.8633 -11.4578 -11.2852 -11.1378 -10.7006 -10.6500 -10.5136 -10.3367 -10.2557 -10.2302 -10.0959 2.1290 2.8674 3.4138 3.8134 4.0976 4.7490 5.0625 5.9437 6.1129 6.3892 6.9621 7.3354 7.8702 8.0432 8.6000 8.7385 9.0701 9.2275 9.6549 9.9175 9.9500 10.7196 12.5134 12.9497 13.8386 15.0773 20.3943 20.6567 22.1510 22.3806 22.6928 23.0235 23.3820 23.5034 23.7185 24.1249 24.1662 24.7068 24.8448 25.2443 25.7628 25.9634 26.0707 26.3158 26.5095 26.8565 27.2298 27.4154 28.1332 28.3837 28.5689 28.8855 29.3290 29.6483 29.9510 30.7062 30.9149 30.9741 31.1926 31.4035 31.8079 31.9857 32.4489 32.6819 32.8038 32.9385 33.2219 33.4785 33.8279 34.0449 34.2977 34.6041 35.0138 35.3838 35.9155 36.2648 36.5141 36.6857 36.9374 37.5330 37.8387 38.1780 38.5370 38.9379 39.7442 40.7475 41.2797 42.0198 45.2497 45.8230 46.1196 46.5741 46.5797 47.0022 47.2530 47.4536 47.5752 47.6738 47.7500 47.8444 47.9530 47.9868 48.0892 48.1860 48.2970 48.3523 48.4798 48.5332 48.6276 48.6848 48.9255 48.9557 49.3082 49.5649 49.6015 49.8703 50.1794 50.4910 50.6006 51.2030 51.6995 52.6133 52.8302 53.2934 53.4588 53.9560 54.2893 54.7886 55.5764 56.7137 62.4108 65.3781 65.8052 66.6770 67.3142 68.3002 68.4737 68.9074 69.0742 69.5623 69.9050 71.2848 72.3727 72.4532 72.9488 73.6220 74.1067 74.8964 74.9526 75.7536 76.7607 77.2386 79.5943 83.9572 87.7093 88.9010 89.1661 270.4799 687.5939 689.1503 690.8665 691.4594 693.9356 694.6957 695.4375 695.6414 698.2301 890.2524 891.3416 899.2502 -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 0.712689 -0.417656 -0.369000 -0.415571 -0.757688 0.445181 0.483448 0.457142 -0.894790 0.489332 -0.849274 0.435534 0.493448 0.450593 -0.901973 0.478375 -0.880671 0.442498 0.486190 -0.871059 0.463316 0.432499 -0.891020 0.475495 0.435504 -0.898282 0.463095 0.461588 -0.854576 0.464364 0.431270 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 4.2873 9.4177 9.3690 9.4156 8.7577 0.5548 0.5166 0.5429 8.8948 0.5107 8.8493 0.5645 0.5066 0.5494 8.9020 0.5216 8.8807 0.5575 0.5138 8.8711 0.5367 0.5675 8.8910 0.5245 0.5645 8.8983 0.5369 0.5384 8.8546 0.5356 0.5687 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 0.7127 -0.4177 -0.3690 -0.4156 -0.7577 0.4452 0.4834 0.4571 -0.8948 0.4893 -0.8493 0.4355 0.4934 0.4506 -0.9020 0.4784 -0.8807 0.4425 0.4862 -0.8711 0.4633 0.4325 -0.8910 0.4755 0.4355 -0.8983 0.4631 0.4616 -0.8546 0.4644 0.4313 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7807 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6812 0.7874 0.7820 1.6826 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8090 1.6951 0.8008 0.7978 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7807 1.6950 0.8047 0.7795 0.8045 1.6752 0.7927 1.6812 0.7874 0.7820 1.6826 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8090 1.6951 0.8008 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8564 1.0076 0.8333 0.8293 0.1243 0.7715 0.1297 0.1092 0.6110 0.1796 0.6856 0.1232 0.4888 0.5122 0.2910 0.7743 0.7346 0.1535 0.2661 0.6582 0.7854 0.6486 0.6518 0.7860 0.2016 0.1597 0.5961 0.7896 0.1317 0.6562 0.6738 0.6873 0.7925 0 1 0 2 0 3 0 4 3 18 4 5 4 15 4 29 6 8 6 16 7 14 7 22 8 9 8 12 9 25 10 11 10 13 10 26 12 14 14 15 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013687168 -1010.463221567373 -3.81884 4.04799 0.22915 14.87999 -15.32824 -0.44825 -7.12027 6.27905 -0.84122 0.98035 2.49185 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7328,-1.5468,.7275;-.3092,-.5993,.6739;.7729,-2.141,1.9728;.4848,-2.5457,-.2591;1.9708,-.8315,.4111;2.7028,-1.4386,.2748;-.6238,-.4082,-2.7099;1.1558,1.8507,-.8509;-.3927,.556,-2.828;-1.1555,1.1254,-2.3332;-3.0316,-.4054,-.3055;-2.9906,-1.0624,-1.0071;.4902,.7649,-2.2923;-2.2723,-.615,.2512;1.5614,1.1675,-1.4212;1.7996,.4373,-.8115;-1.1008,-1.921,-2.3082;-1.0422,-2.5986,-2.9849;-.5471,-2.2216,-1.5601;-.0743,1.9087,2.5461;.8112,1.5105,2.718;-.6739,1.1584,2.5493;-.0778,2.8336,.1153;-.0833,2.4928,1.0582;.0468,3.7832,.1732;-2.0527,1.8158,-1.5231;-2.545,1.1181,-1.0318;-1.4919,2.2822,-.8678;2.2774,.6104,2.8218;2.3119,.1691,1.9553;2.1525,-.1109,3.4434; 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 1107.4196103321 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 2.035e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.023 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7328,-1.5468,.7275;-.3092,-.5993,.6739;.7729,-2.141,1.9728;.4848,-2.5457,-.2591;1.9708,-.8315,.4111;2.7028,-1.4386,.2748;-.6238,-.4082,-2.7099;1.1558,1.8507,-.8509;-.3927,.556,-2.828;-1.1555,1.1254,-2.3332;-3.0316,-.4054,-.3055;-2.9906,-1.0624,-1.0071;.4902,.7649,-2.2923;-2.2723,-.615,.2512;1.5614,1.1675,-1.4212;1.7996,.4373,-.8115;-1.1008,-1.921,-2.3082;-1.0422,-2.5986,-2.9849;-.5471,-2.2216,-1.5601;-.0743,1.9087,2.5461;.8112,1.5105,2.718;-.6739,1.1584,2.5493;-.0778,2.8336,.1153;-.0833,2.4928,1.0582;.0468,3.7832,.1732;-2.0527,1.8158,-1.5231;-2.545,1.1181,-1.0318;-1.4919,2.2822,-.8678;2.2774,.6104,2.8218;2.3119,.1691,1.9553;2.1525,-.1109,3.4434; -1010.56195151 1107.41961033 -2117.98156184 -3607.35922498 1489.37766314 -2014.97756776 1004.41561624 2.00611931 61.000083339834 61.000083339834 122.000166679669 -64.258081952583 -5.534135056662 -69.792217009245 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 -681.8484 -681.8095 -681.2441 -531.6347 -531.4495 -530.8226 -530.7248 -530.6897 -530.6294 -530.5871 -530.4054 -530.3669 -192.0577 -35.6237 -34.4535 -34.1471 -32.2113 -31.3422 -30.9542 -30.8845 -30.6316 -30.5580 -30.4002 -30.1125 -30.0243 -17.7132 -17.6445 -17.3281 -17.2204 -16.7272 -16.6785 -16.5264 -16.4228 -16.2997 -16.1693 -15.9222 -15.2220 -15.1005 -14.0448 -13.7586 -13.5318 -13.1508 -13.0192 -12.8818 -12.6992 -12.6720 -12.5158 -12.3612 -12.1084 -11.9554 -11.8628 -11.4571 -11.2838 -11.1366 -10.7008 -10.6501 -10.5130 -10.3368 -10.2545 -10.2298 -10.0955 2.1296 2.8680 3.4141 3.8134 4.0977 4.7490 5.0637 5.9436 6.1128 6.3899 6.9621 7.3362 7.8712 8.0441 8.5990 8.7404 9.0696 9.2277 9.6556 9.9170 9.9517 10.7208 12.5139 12.9508 13.8400 15.0783 20.3958 20.6569 22.1512 22.3802 22.6934 23.0233 23.3812 23.5046 23.7196 24.1251 24.1670 24.7075 24.8449 25.2454 25.7629 25.9640 26.0708 26.3167 26.5110 26.8561 27.2307 27.4152 28.1345 28.3843 28.5689 28.8870 29.3289 29.6476 29.9523 30.7058 30.9159 30.9746 31.1923 31.4038 31.8085 31.9865 32.4489 32.6824 32.8041 32.9393 33.2216 33.4788 33.8266 34.0459 34.2980 34.6030 35.0141 35.3841 35.9171 36.2675 36.5132 36.6860 36.9371 37.5341 37.8403 38.1790 38.5384 38.9386 39.7444 40.7476 41.2772 42.0206 45.2502 45.8244 46.1202 46.5751 46.5807 47.0027 47.2532 47.4543 47.5750 47.6739 47.7498 47.8452 47.9529 47.9870 48.0891 48.1868 48.2976 48.3531 48.4809 48.5334 48.6283 48.6850 48.9252 48.9564 49.3096 49.5665 49.6031 49.8710 50.1816 50.4913 50.6026 51.2026 51.6998 52.6150 52.8297 53.2943 53.4582 53.9577 54.2872 54.7870 55.5761 56.7155 62.4118 65.3773 65.8041 66.6781 67.3143 68.3011 68.4769 68.9083 69.0763 69.5655 69.9021 71.2862 72.3715 72.4519 72.9474 73.6209 74.1071 74.8954 74.9553 75.7578 76.7636 77.2428 79.5945 83.9586 87.7106 88.9020 89.1668 270.4817 687.5936 689.1480 690.8648 691.4612 693.9352 694.6955 695.4395 695.6405 698.2322 890.2535 891.3421 899.2507 -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 0.712699 -0.417647 -0.369022 -0.415587 -0.757678 0.445170 0.483457 0.457193 -0.894778 0.489319 -0.849274 0.435559 0.493471 0.450579 -0.902025 0.478391 -0.880678 0.442475 0.486207 -0.871056 0.463327 0.432488 -0.891036 0.475492 0.435510 -0.898242 0.463104 0.461511 -0.854569 0.464361 0.431280 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 4.2873 9.4176 9.3690 9.4156 8.7577 0.5548 0.5165 0.5428 8.8948 0.5107 8.8493 0.5644 0.5065 0.5494 8.9020 0.5216 8.8807 0.5575 0.5138 8.8711 0.5367 0.5675 8.8910 0.5245 0.5645 8.8982 0.5369 0.5385 8.8546 0.5356 0.5687 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 0.7127 -0.4176 -0.3690 -0.4156 -0.7577 0.4452 0.4835 0.4572 -0.8948 0.4893 -0.8493 0.4356 0.4935 0.4506 -0.9020 0.4784 -0.8807 0.4425 0.4862 -0.8711 0.4633 0.4325 -0.8910 0.4755 0.4355 -0.8982 0.4631 0.4615 -0.8546 0.4644 0.4313 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7808 1.6950 0.8047 0.7794 0.8045 1.6751 0.7927 1.6812 0.7875 0.7820 1.6826 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8091 1.6951 0.8008 0.7978 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7808 1.6950 0.8047 0.7794 0.8045 1.6751 0.7927 1.6812 0.7875 0.7820 1.6826 0.8108 0.8003 1.6803 0.8010 0.7919 1.6772 0.8112 0.8091 1.6951 0.8008 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8565 1.0075 0.8333 0.8293 0.1243 0.7715 0.1297 0.1092 0.6110 0.1796 0.6854 0.1233 0.4890 0.5120 0.2908 0.7743 0.7346 0.1535 0.2662 0.6582 0.7854 0.6486 0.6517 0.7861 0.2016 0.1597 0.5960 0.7896 0.1316 0.6562 0.6740 0.6873 0.7925 0 1 0 2 0 3 0 4 3 18 4 5 4 15 4 29 6 8 6 16 7 14 7 22 8 9 8 12 9 25 10 11 10 13 10 26 12 14 14 15 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013686503 -1010.463225893045 -3.82255 4.04987 0.22732 14.88292 -15.33052 -0.44761 -7.12140 6.28102 -0.84038 0.97891 2.48820 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7328,-1.5468,.7275;-.3092,-.5993,.6739;.7729,-2.141,1.9728;.4848,-2.5457,-.2591;1.9708,-.8315,.4111;2.7028,-1.4386,.2748;-.6238,-.4082,-2.7099;1.1558,1.8507,-.8509;-.3927,.556,-2.828;-1.1555,1.1254,-2.3332;-3.0316,-.4054,-.3055;-2.9906,-1.0624,-1.0071;.4902,.7649,-2.2923;-2.2723,-.615,.2512;1.5614,1.1675,-1.4212;1.7996,.4373,-.8115;-1.1008,-1.921,-2.3082;-1.0422,-2.5986,-2.9849;-.5471,-2.2216,-1.5601;-.0743,1.9087,2.5461;.8112,1.5105,2.718;-.6739,1.1584,2.5493;-.0778,2.8336,.1153;-.0833,2.4928,1.0582;.0468,3.7832,.1732;-2.0527,1.8158,-1.5231;-2.545,1.1181,-1.0318;-1.4919,2.2822,-.8678;2.2774,.6104,2.8218;2.3119,.1691,1.9553;2.1525,-.1109,3.4434; 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 1107.4196103321 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 2.035e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.023 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;15;11;17;20;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHO3HOHHHOHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;s7;s9;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;;s26;s26;;s29;s29;/rC:.7328,-1.5468,.7275;-.3092,-.5993,.6739;.7729,-2.141,1.9728;.4848,-2.5457,-.2591;1.9708,-.8315,.4111;2.7028,-1.4386,.2748;-.6238,-.4082,-2.7099;1.1558,1.8507,-.8509;-.3927,.556,-2.828;-1.1555,1.1254,-2.3332;-3.0316,-.4054,-.3055;-2.9906,-1.0624,-1.0071;.4902,.7649,-2.2923;-2.2723,-.615,.2512;1.5614,1.1675,-1.4212;1.7996,.4373,-.8115;-1.1008,-1.921,-2.3082;-1.0422,-2.5986,-2.9849;-.5471,-2.2216,-1.5601;-.0743,1.9087,2.5461;.8112,1.5105,2.718;-.6739,1.1584,2.5493;-.0778,2.8336,.1153;-.0833,2.4928,1.0582;.0468,3.7832,.1732;-2.0527,1.8158,-1.5231;-2.545,1.1181,-1.0318;-1.4919,2.2822,-.8678;2.2774,.6104,2.8218;2.3119,.1691,1.9553;2.1525,-.1109,3.4434; -1010.56194677 1107.41961033 -2117.98155710 -3607.35911159 1489.37755449 -2014.97744535 1004.41549858 2.00611943 61.000083328465 61.000083328465 122.000166656929 -64.258087574458 -5.534134971246 -69.792222545704 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 -681.8482 -681.8104 -681.2434 -531.6364 -531.4510 -530.8202 -530.7232 -530.6909 -530.6281 -530.5890 -530.4045 -530.3678 -192.0584 -35.6240 -34.4539 -34.1470 -32.2121 -31.3427 -30.9538 -30.8844 -30.6316 -30.5580 -30.4004 -30.1128 -30.0243 -17.7139 -17.6449 -17.3287 -17.2211 -16.7266 -16.6785 -16.5266 -16.4225 -16.2998 -16.1695 -15.9225 -15.2223 -15.1007 -14.0451 -13.7588 -13.5319 -13.1510 -13.0194 -12.8820 -12.6993 -12.6722 -12.5159 -12.3611 -12.1086 -11.9555 -11.8629 -11.4572 -11.2843 -11.1371 -10.7001 -10.6501 -10.5131 -10.3367 -10.2551 -10.2300 -10.0955 2.1295 2.8680 3.4141 3.8133 4.0976 4.7490 5.0635 5.9435 6.1128 6.3898 6.9620 7.3359 7.8710 8.0438 8.5991 8.7402 9.0695 9.2273 9.6554 9.9168 9.9513 10.7204 12.5134 12.9504 13.8396 15.0780 20.3954 20.6566 22.1511 22.3799 22.6931 23.0231 23.3811 23.5045 23.7195 24.1249 24.1671 24.7075 24.8447 25.2452 25.7627 25.9638 26.0706 26.3167 26.5109 26.8560 27.2307 27.4153 28.1342 28.3841 28.5688 28.8869 29.3288 29.6476 29.9523 30.7058 30.9156 30.9746 31.1924 31.4036 31.8084 31.9863 32.4489 32.6824 32.8040 32.9392 33.2216 33.4785 33.8265 34.0458 34.2979 34.6029 35.0139 35.3838 35.9170 36.2673 36.5131 36.6857 36.9370 37.5339 37.8402 38.1788 38.5381 38.9383 39.7440 40.7475 41.2770 42.0203 45.2499 45.8241 46.1200 46.5745 46.5801 47.0024 47.2529 47.4540 47.5751 47.6739 47.7499 47.8450 47.9530 47.9870 48.0893 48.1867 48.2976 48.3533 48.4808 48.5333 48.6281 48.6849 48.9251 48.9563 49.3093 49.5662 49.6025 49.8711 50.1812 50.4911 50.6023 51.2025 51.6996 52.6148 52.8295 53.2941 53.4580 53.9578 54.2873 54.7871 55.5758 56.7152 62.4112 65.3772 65.8041 66.6777 67.3140 68.3008 68.4767 68.9082 69.0763 69.5654 69.9024 71.2857 72.3714 72.4514 72.9472 73.6208 74.1071 74.8953 74.9550 75.7573 76.7640 77.2422 79.5938 83.9580 87.7102 88.9015 89.1666 270.4810 687.5940 689.1482 690.8655 691.4603 693.9354 694.6944 695.4394 695.6408 698.2313 890.2532 891.3423 899.2506 -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 0.712696 -0.417640 -0.369023 -0.415588 -0.757688 0.445173 0.483465 0.457220 -0.894784 0.489317 -0.849262 0.435555 0.493474 0.450568 -0.902041 0.478394 -0.880695 0.442472 0.486220 -0.871065 0.463332 0.432488 -0.891020 0.475486 0.435504 -0.898220 0.463105 0.461481 -0.854562 0.464360 0.431280 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 4.2873 9.4176 9.3690 9.4156 8.7577 0.5548 0.5165 0.5428 8.8948 0.5107 8.8493 0.5644 0.5065 0.5494 8.9020 0.5216 8.8807 0.5575 0.5138 8.8711 0.5367 0.5675 8.8910 0.5245 0.5645 8.8982 0.5369 0.5385 8.8546 0.5356 0.5687 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 0.7127 -0.4176 -0.3690 -0.4156 -0.7577 0.4452 0.4835 0.4572 -0.8948 0.4893 -0.8493 0.4356 0.4935 0.4506 -0.9020 0.4784 -0.8807 0.4425 0.4862 -0.8711 0.4633 0.4325 -0.8910 0.4755 0.4355 -0.8982 0.4631 0.4615 -0.8546 0.4644 0.4313 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7808 1.6950 0.8047 0.7794 0.8046 1.6751 0.7927 1.6811 0.7875 0.7820 1.6825 0.8108 0.8003 1.6803 0.8010 0.7919 1.6773 0.8112 0.8091 1.6951 0.8008 0.7978 3.6392 0.9864 1.0443 0.9979 1.8827 0.7800 0.7954 0.8115 1.6813 0.7808 1.6950 0.8047 0.7794 0.8046 1.6751 0.7927 1.6811 0.7875 0.7820 1.6825 0.8108 0.8003 1.6803 0.8010 0.7919 1.6773 0.8112 0.8091 1.6951 0.8008 0.7978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8565 1.0075 0.8333 0.8293 0.1243 0.7715 0.1297 0.1092 0.6110 0.1796 0.6854 0.1234 0.4890 0.5120 0.2908 0.7743 0.7346 0.1535 0.2663 0.6582 0.7854 0.6486 0.6517 0.7861 0.2016 0.1597 0.5961 0.7896 0.1315 0.6562 0.6741 0.6873 0.7925 0 1 0 2 0 3 0 4 3 18 4 5 4 15 4 29 6 8 6 16 7 14 7 22 8 9 8 12 9 25 10 11 10 13 10 26 12 14 14 15 16 17 16 18 19 20 19 21 19 23 20 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013686503 -1010.463221151180 -3.82255 4.05007 0.22751 14.88292 -15.33056 -0.44764 -7.12140 6.28100 -0.84041 0.97900 2.48841