Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8204,-1.5501,-.0669;2.163,-1.8323,-.1357;.0205,-2.6742,-.1393;.5189,-.8195,1.0826;.4889,-.689,-1.2969;-.3839,-.137,-1.2469;1.2273,-.0524,-1.5486;-2.8375,1.5778,1.7209;2.7714,.4421,1.1546;-2.0699,-2.5115,-.9897;2.2761,1.1301,-1.7236;2.5778,1.2501,-.7777;-1.5629,.7733,-1.2222;-1.1649,1.6384,-1.4844;3.0512,.9122,-2.2461;-1.8239,.9063,-.2867;2.7597,1.3471,.8295;1.9168,1.7228,1.1477;-2.03,1.1247,1.4674;-2.1631,.1547,1.701;-2.8764,-2.0112,-.8287;-2.7679,-1.1965,-1.3298;-.0639,3.0061,-1.476;.7675,2.6664,-1.8286;.0972,3.1038,-.526;-2.4578,-1.3955,1.8241;-2.7171,-1.6756,.9195;-1.6083,-1.8202,1.975;.307,2.5482,1.403;.2901,3.1899,2.1157;-.472,1.9671,1.5352; 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 1113.3403358975 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 2.014e-02 Time for diagonalization 0.139 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 0.152 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8204,-1.5501,-.0669;2.163,-1.8323,-.1357;.0205,-2.6742,-.1393;.5189,-.8195,1.0826;.4889,-.689,-1.2969;-.3839,-.137,-1.2469;1.2273,-.0524,-1.5486;-2.8375,1.5778,1.7209;2.7714,.4421,1.1546;-2.0699,-2.5115,-.9897;2.2761,1.1301,-1.7236;2.5778,1.2501,-.7777;-1.5629,.7733,-1.2222;-1.1649,1.6384,-1.4844;3.0512,.9122,-2.2461;-1.8239,.9063,-.2867;2.7597,1.3471,.8295;1.9168,1.7228,1.1477;-2.03,1.1247,1.4674;-2.1631,.1547,1.701;-2.8764,-2.0112,-.8287;-2.7679,-1.1965,-1.3298;-.0639,3.0061,-1.476;.7675,2.6664,-1.8286;.0972,3.1038,-.526;-2.4578,-1.3955,1.8241;-2.7171,-1.6756,.9195;-1.6083,-1.8202,1.975;.307,2.5482,1.403;.2901,3.1899,2.1157;-.472,1.9671,1.5352; -1010.55735122 1113.34033590 -2123.89768712 -3619.15562177 1495.25793465 -2014.96192342 1004.40457220 2.00612580 61.000093977690 61.000093977690 122.000187955381 -64.254831199701 -5.529372517024 -69.784203716725 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 -681.5802 -681.5266 -681.4083 -531.4801 -531.2034 -531.1403 -531.0744 -530.7450 -530.6713 -530.6154 -530.4935 -530.4702 -192.2011 -35.5814 -34.2887 -34.2447 -31.8117 -31.3100 -31.1485 -30.9515 -30.7030 -30.6580 -30.4793 -30.2940 -30.1563 -17.6994 -17.6608 -17.1716 -17.0738 -17.0158 -16.5577 -16.5410 -16.3652 -16.2935 -16.2518 -15.8731 -15.2018 -14.9502 -14.1594 -13.7349 -13.4672 -13.1170 -13.0208 -12.7572 -12.6818 -12.6160 -12.4486 -12.2786 -12.0222 -11.8664 -11.7629 -11.4037 -11.3633 -11.0163 -10.9331 -10.9122 -10.6467 -10.4740 -10.4220 -10.2204 -10.1471 1.9708 2.9498 3.1608 3.8011 4.0858 4.6369 4.8686 5.7763 6.1670 6.6154 7.0660 7.3669 7.6169 7.7605 8.0790 8.4602 8.6906 8.7458 9.0496 9.4965 9.5960 10.4415 11.0467 13.3425 14.6507 15.3727 21.5197 21.9564 22.3819 22.4926 22.6058 22.9943 23.4018 23.7901 23.9898 24.1859 24.4315 24.8876 25.1315 25.3677 25.6988 26.2706 26.5793 26.6717 26.9154 27.1321 27.3407 27.7499 28.3198 28.6071 28.7863 29.0221 29.2917 29.9714 30.1593 30.3885 30.5129 30.9856 31.0377 31.5034 31.8172 31.8791 32.2745 32.3710 32.8455 33.1392 33.3939 33.6188 33.7368 34.0457 34.7682 34.8533 35.0423 35.3146 35.7364 36.0940 36.3257 36.7119 36.7548 37.1795 37.8284 37.9814 38.1236 38.5681 38.7996 39.3439 40.7871 41.7783 45.3046 45.5694 45.7431 46.1633 46.9463 47.4050 47.4982 47.5352 47.6218 47.6906 47.7512 47.8521 47.8928 48.0318 48.1659 48.1794 48.2082 48.2837 48.3933 48.4553 48.5363 48.6065 48.6559 48.8386 48.9551 49.0805 49.3729 49.6789 50.0872 50.2707 51.1490 51.5447 52.0265 52.7195 52.8606 53.5027 53.6636 54.2135 54.2903 54.8077 57.0017 57.5221 59.2615 65.0917 65.9102 67.0304 67.6318 67.8407 68.0892 68.5203 68.9633 69.5349 69.7139 70.0939 70.3734 72.4040 72.8311 73.0907 73.3101 73.9070 74.1530 74.8226 75.4851 76.2995 79.2339 81.7947 88.8791 88.9988 89.6671 270.1707 685.8948 688.3196 690.7712 691.3630 692.0207 694.1110 695.2570 696.0656 698.1611 890.9714 892.3200 900.4991 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.723205 -0.370329 -0.378266 -0.405618 -0.813626 0.503059 0.505439 0.434375 0.454296 0.449337 -0.886564 0.473168 -0.918575 0.464138 0.443243 0.454595 -0.868500 0.461347 -0.891498 0.481623 -0.843936 0.443127 -0.866658 0.440428 0.438007 -0.871503 0.458806 0.450239 -0.873816 0.434277 0.476179 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2768 9.3703 9.3783 9.4056 8.8136 0.4969 0.4946 0.5656 0.5457 0.5507 8.8866 0.5268 8.9186 0.5359 0.5568 0.5454 8.8685 0.5387 8.8915 0.5184 8.8439 0.5569 8.8667 0.5596 0.5620 8.8715 0.5412 0.5498 8.8738 0.5657 0.5238 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7232 -0.3703 -0.3783 -0.4056 -0.8136 0.5031 0.5054 0.4344 0.4543 0.4493 -0.8866 0.4732 -0.9186 0.4641 0.4432 0.4546 -0.8685 0.4613 -0.8915 0.4816 -0.8439 0.4431 -0.8667 0.4404 0.4380 -0.8715 0.4588 0.4502 -0.8738 0.4343 0.4762 3.6393 1.0395 1.0343 0.9968 1.8191 0.7722 0.7705 0.7931 0.7859 0.7955 1.6888 0.8006 1.6650 0.8119 0.7873 0.8172 1.6931 0.8053 1.6818 0.7951 1.7007 0.8000 1.6781 0.8111 0.8208 1.6930 0.8138 0.7891 1.6891 0.7932 0.7936 3.6393 1.0395 1.0343 0.9968 1.8191 0.7722 0.7705 0.7931 0.7859 0.7955 1.6888 0.8006 1.6650 0.8119 0.7873 0.8172 1.6931 0.8053 1.6818 0.7951 1.7007 0.8000 1.6781 0.8111 0.8208 1.6930 0.8138 0.7891 1.6891 0.7932 0.7936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9897 0.9553 0.9185 0.6827 0.5138 0.5666 0.2494 0.1954 0.7897 0.7635 0.7565 0.6041 0.7829 0.1917 0.6511 0.6678 0.1589 0.1416 0.6850 0.1164 0.5819 0.1256 0.2083 0.7626 0.1439 0.7496 0.7308 0.6687 0.7674 0.7912 0.6593 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.014171570 -1010.461035102234 -8.40452 8.44630 0.04178 18.30615 -16.42285 1.88329 -0.60572 1.05785 0.45213 1.93726 4.92411 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8215,-1.5495,-.0698;2.1645,-1.8286,-.1384;.024,-2.676,-.1396;.5188,-.8177,1.0791;.4886,-.6887,-1.2989;-.3851,-.1379,-1.2497;1.2274,-.0511,-1.5488;-2.8363,1.5773,1.723;2.7698,.4424,1.1564;-2.0703,-2.5118,-.9897;2.276,1.1314,-1.72;2.5788,1.2462,-.7736;-1.5657,.7734,-1.2235;-1.1682,1.6381,-1.4872;3.0505,.9128,-2.2434;-1.8248,.9076,-.2878;2.7617,1.3479,.8318;1.9183,1.7244,1.1477;-2.0289,1.1256,1.4681;-2.1605,.1549,1.7012;-2.8775,-2.013,-.8289;-2.7687,-1.197,-1.328;-.0639,3.0044,-1.4776;.7682,2.6642,-1.8282;.0962,3.1037,-.5277;-2.4595,-1.3927,1.8235;-2.7176,-1.6766,.9199;-1.6122,-1.821,1.9786;.308,2.5475,1.4032;.292,3.1891,2.1156;-.4705,1.9662,1.5352; 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 1113.2569137488 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 2.020e-02 Time for diagonalization 0.015 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 0.028 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8215,-1.5495,-.0698;2.1645,-1.8286,-.1384;.024,-2.676,-.1396;.5188,-.8177,1.0791;.4886,-.6887,-1.2989;-.3851,-.1379,-1.2497;1.2274,-.0511,-1.5488;-2.8363,1.5773,1.723;2.7698,.4424,1.1564;-2.0703,-2.5118,-.9897;2.276,1.1314,-1.72;2.5788,1.2462,-.7736;-1.5657,.7734,-1.2235;-1.1682,1.6381,-1.4872;3.0505,.9128,-2.2434;-1.8248,.9076,-.2878;2.7617,1.3479,.8318;1.9183,1.7244,1.1477;-2.0289,1.1256,1.4681;-2.1605,.1549,1.7012;-2.8775,-2.013,-.8289;-2.7687,-1.197,-1.328;-.0639,3.0044,-1.4776;.7682,2.6642,-1.8282;.0962,3.1037,-.5277;-2.4595,-1.3927,1.8235;-2.7176,-1.6766,.9199;-1.6122,-1.821,1.9786;.308,2.5475,1.4032;.292,3.1891,2.1156;-.4705,1.9662,1.5352; -1010.55732905 1113.25691375 -2123.81424280 -3618.98851971 1495.17427691 -2014.96178838 1004.40445933 2.00612589 61.000091741113 61.000091741113 122.000183482226 -64.254789309056 -5.529349521568 -69.784138830624 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 -681.5763 -681.5275 -681.4118 -531.4878 -531.1960 -531.1446 -531.0652 -530.7453 -530.6723 -530.6169 -530.4884 -530.4815 -192.2020 -35.5799 -34.2885 -34.2428 -31.8141 -31.3069 -31.1497 -30.9510 -30.7030 -30.6592 -30.4799 -30.2959 -30.1588 -17.6989 -17.6658 -17.1726 -17.0724 -17.0124 -16.5537 -16.5396 -16.3643 -16.2890 -16.2568 -15.8723 -15.2017 -14.9496 -14.1585 -13.7370 -13.4668 -13.1178 -13.0217 -12.7613 -12.6805 -12.6151 -12.4500 -12.2796 -12.0232 -11.8666 -11.7645 -11.4034 -11.3636 -11.0127 -10.9328 -10.9084 -10.6488 -10.4759 -10.4260 -10.2196 -10.1488 1.9731 2.9502 3.1603 3.8048 4.0843 4.6324 4.8661 5.7753 6.1610 6.6207 7.0659 7.3677 7.6167 7.7624 8.0785 8.4567 8.6824 8.7419 9.0471 9.5018 9.5944 10.4361 11.0521 13.3320 14.6413 15.3703 21.5145 21.9536 22.3840 22.4864 22.6093 22.9914 23.4003 23.7894 23.9861 24.1822 24.4314 24.8833 25.1317 25.3631 25.6975 26.2711 26.5841 26.6770 26.9191 27.1352 27.3440 27.7481 28.3137 28.6145 28.7891 29.0187 29.2847 29.9678 30.1598 30.3880 30.5102 30.9816 31.0338 31.4986 31.8149 31.8783 32.2859 32.3759 32.8417 33.1392 33.3922 33.6273 33.7345 34.0373 34.7713 34.8494 35.0315 35.3202 35.7349 36.0813 36.3159 36.6995 36.7578 37.1896 37.8277 37.9790 38.1242 38.5717 38.7863 39.3416 40.7786 41.7771 45.3064 45.5689 45.7416 46.1699 46.9440 47.4056 47.5010 47.5340 47.6215 47.6893 47.7490 47.8498 47.8939 48.0293 48.1645 48.1811 48.2060 48.2824 48.3923 48.4507 48.5359 48.6095 48.6551 48.8340 48.9500 49.0752 49.3624 49.6754 50.0920 50.2723 51.1488 51.5428 52.0286 52.7139 52.8667 53.5032 53.6609 54.2149 54.2881 54.8068 56.9847 57.5290 59.2744 65.0880 65.9062 67.0128 67.6423 67.8473 68.0999 68.5317 68.9658 69.5397 69.7018 70.0797 70.3652 72.3946 72.8387 73.0926 73.3212 73.8935 74.1389 74.8082 75.5027 76.3338 79.1882 81.8014 88.8712 88.9936 89.6567 270.1682 685.8939 688.3194 690.7793 691.3623 692.0234 694.1032 695.2769 696.0662 698.1415 890.9626 892.3158 900.4913 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.723244 -0.370267 -0.378476 -0.405991 -0.813311 0.502973 0.505522 0.434332 0.454225 0.449226 -0.886573 0.473254 -0.918397 0.464206 0.443248 0.454555 -0.868336 0.461323 -0.891627 0.481776 -0.843828 0.443110 -0.866806 0.440510 0.437895 -0.871369 0.458894 0.450124 -0.873913 0.434238 0.476241 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2768 9.3703 9.3785 9.4060 8.8133 0.4970 0.4945 0.5657 0.5458 0.5508 8.8866 0.5267 8.9184 0.5358 0.5568 0.5454 8.8683 0.5387 8.8916 0.5182 8.8438 0.5569 8.8668 0.5595 0.5621 8.8714 0.5411 0.5499 8.8739 0.5658 0.5238 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7232 -0.3703 -0.3785 -0.4060 -0.8133 0.5030 0.5055 0.4343 0.4542 0.4492 -0.8866 0.4733 -0.9184 0.4642 0.4432 0.4546 -0.8683 0.4613 -0.8916 0.4818 -0.8438 0.4431 -0.8668 0.4405 0.4379 -0.8714 0.4589 0.4501 -0.8739 0.4342 0.4762 3.6393 1.0395 1.0341 0.9962 1.8196 0.7724 0.7703 0.7932 0.7859 0.7956 1.6889 0.8005 1.6654 0.8118 0.7873 0.8172 1.6935 0.8054 1.6816 0.7948 1.7007 0.8001 1.6778 0.8111 0.8209 1.6930 0.8137 0.7890 1.6889 0.7932 0.7936 3.6393 1.0395 1.0341 0.9962 1.8196 0.7724 0.7703 0.7932 0.7859 0.7956 1.6889 0.8005 1.6654 0.8118 0.7873 0.8172 1.6935 0.8054 1.6816 0.7948 1.7007 0.8001 1.6778 0.8111 0.8209 1.6930 0.8137 0.7890 1.6889 0.7932 0.7936 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9897 0.9553 0.9180 0.6832 0.5142 0.5661 0.2491 0.1958 0.7897 0.7635 0.7567 0.6034 0.7829 0.1923 0.6514 0.6680 0.1585 0.1414 0.6849 0.1166 0.5818 0.1257 0.2081 0.7625 0.1439 0.7494 0.7312 0.6687 0.7677 0.7912 0.6591 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.014168467 -1010.461042418284 -8.41806 8.45703 0.03897 18.28992 -16.41724 1.87268 -0.58192 1.03824 0.45632 1.92786 4.90024 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8224,-1.5481,-.0735;2.1657,-1.8249,-.1433;.0271,-2.6766,-.1413;.5195,-.8159,1.0758;.4871,-.688,-1.3015;-.3867,-.138,-1.2515;1.2266,-.0495,-1.5494;-2.8327,1.5789,1.7255;2.7673,.4412,1.1589;-2.0698,-2.5134,-.9904;2.2765,1.1298,-1.7159;2.5771,1.2527,-.7694;-1.5701,.7729,-1.226;-1.1719,1.6368,-1.4905;3.053,.9112,-2.2364;-1.8269,.908,-.29;2.7642,1.3468,.8343;1.9215,1.7261,1.1493;-2.0267,1.126,1.4688;-2.1604,.1551,1.7012;-2.8774,-2.016,-.8277;-2.7701,-1.1993,-1.3262;-.0645,3.0032,-1.4801;.768,2.6616,-1.8283;.0942,3.103,-.5302;-2.4611,-1.3903,1.8243;-2.7193,-1.6744,.9208;-1.6161,-1.8225,1.9811;.3107,2.5461,1.4035;.2954,3.188,2.1154;-.4682,1.9652,1.5349; 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 1113.1848802600 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 2.022e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8224,-1.5481,-.0735;2.1657,-1.8249,-.1433;.0271,-2.6766,-.1413;.5195,-.8159,1.0758;.4871,-.688,-1.3015;-.3867,-.138,-1.2515;1.2266,-.0495,-1.5494;-2.8327,1.5789,1.7255;2.7673,.4412,1.1589;-2.0698,-2.5134,-.9904;2.2765,1.1298,-1.7159;2.5771,1.2527,-.7694;-1.5701,.7729,-1.226;-1.1719,1.6368,-1.4905;3.053,.9112,-2.2364;-1.8269,.908,-.29;2.7642,1.3468,.8343;1.9215,1.7261,1.1493;-2.0267,1.126,1.4688;-2.1604,.1551,1.7012;-2.8774,-2.016,-.8277;-2.7701,-1.1993,-1.3262;-.0645,3.0032,-1.4801;.768,2.6616,-1.8283;.0942,3.103,-.5302;-2.4611,-1.3903,1.8243;-2.7193,-1.6744,.9208;-1.6161,-1.8225,1.9811;.3107,2.5461,1.4035;.2954,3.188,2.1154;-.4682,1.9652,1.5349; -1010.55728318 1113.18488026 -2123.74216344 -3618.84729127 1495.10512784 -2014.96045050 1004.40316733 2.00612714 61.000090576352 61.000090576352 122.000181152704 -64.254632210461 -5.529310443077 -69.783942653538 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 -681.5694 -681.5226 -681.4095 -531.4911 -531.1934 -531.1429 -531.0611 -530.7495 -530.6721 -530.6183 -530.4925 -530.4878 -192.1985 -35.5734 -34.2833 -34.2361 -31.8158 -31.3056 -31.1489 -30.9502 -30.7068 -30.6594 -30.4792 -30.3002 -30.1624 -17.6950 -17.6690 -17.1750 -17.0730 -17.0095 -16.5490 -16.5380 -16.3620 -16.2877 -16.2630 -15.8684 -15.1965 -14.9442 -14.1592 -13.7405 -13.4675 -13.1187 -13.0200 -12.7587 -12.6791 -12.6152 -12.4499 -12.2801 -12.0213 -11.8647 -11.7637 -11.3999 -11.3604 -11.0110 -10.9337 -10.9057 -10.6524 -10.4725 -10.4276 -10.2235 -10.1531 1.9719 2.9504 3.1594 3.8069 4.0842 4.6303 4.8604 5.7717 6.1602 6.6220 7.0643 7.3646 7.6163 7.7645 8.0773 8.4503 8.6785 8.7434 9.0457 9.5103 9.5886 10.4347 11.0605 13.3283 14.6347 15.3706 21.5112 21.9556 22.3837 22.4862 22.6159 22.9923 23.3940 23.7856 23.9808 24.1794 24.4305 24.8840 25.1350 25.3584 25.6983 26.2693 26.5842 26.6753 26.9221 27.1318 27.3469 27.7432 28.3005 28.6225 28.7839 29.0156 29.2845 29.9674 30.1583 30.3867 30.5098 30.9824 31.0311 31.4978 31.8155 31.8832 32.2915 32.3867 32.8425 33.1401 33.3932 33.6432 33.7388 34.0358 34.7765 34.8470 35.0253 35.3289 35.7368 36.0785 36.3222 36.6873 36.7601 37.1884 37.8311 37.9844 38.1265 38.5635 38.7713 39.3487 40.7814 41.7758 45.3084 45.5717 45.7401 46.1734 46.9426 47.4031 47.5008 47.5307 47.6223 47.6875 47.7467 47.8462 47.8937 48.0265 48.1637 48.1767 48.2057 48.2809 48.3879 48.4441 48.5386 48.6068 48.6541 48.8309 48.9442 49.0746 49.3634 49.6729 50.0914 50.2759 51.1442 51.5332 52.0374 52.7136 52.8634 53.4980 53.6598 54.2200 54.2850 54.8070 56.9743 57.5255 59.2966 65.0836 65.8921 67.0078 67.6391 67.8477 68.1106 68.5361 68.9694 69.5277 69.6956 70.0699 70.3540 72.4034 72.8470 73.1238 73.3227 73.8768 74.1296 74.7842 75.5294 76.3628 79.1623 81.8176 88.8643 88.9943 89.6518 270.1714 685.8921 688.3212 690.7859 691.3543 692.0230 694.0952 695.2742 696.0642 698.1363 890.9564 892.3168 900.4871 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.723208 -0.370200 -0.378669 -0.406488 -0.812896 0.502771 0.505983 0.434157 0.454388 0.449257 -0.886824 0.473322 -0.917967 0.464139 0.443407 0.454362 -0.868373 0.461260 -0.891775 0.481896 -0.843771 0.443081 -0.866645 0.440383 0.437652 -0.871246 0.458993 0.450124 -0.874108 0.434205 0.476373 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2768 9.3702 9.3787 9.4065 8.8129 0.4972 0.4940 0.5658 0.5456 0.5507 8.8868 0.5267 8.9180 0.5359 0.5566 0.5456 8.8684 0.5387 8.8918 0.5181 8.8438 0.5569 8.8666 0.5596 0.5623 8.8712 0.5410 0.5499 8.8741 0.5658 0.5236 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7232 -0.3702 -0.3787 -0.4065 -0.8129 0.5028 0.5060 0.4342 0.4544 0.4493 -0.8868 0.4733 -0.9180 0.4641 0.4434 0.4544 -0.8684 0.4613 -0.8918 0.4819 -0.8438 0.4431 -0.8666 0.4404 0.4377 -0.8712 0.4590 0.4501 -0.8741 0.4342 0.4764 3.6394 1.0396 1.0339 0.9955 1.8204 0.7727 0.7697 0.7933 0.7859 0.7955 1.6888 0.8005 1.6659 0.8118 0.7872 0.8174 1.6937 0.8054 1.6814 0.7945 1.7008 0.8001 1.6777 0.8112 0.8210 1.6931 0.8137 0.7889 1.6886 0.7932 0.7935 3.6394 1.0396 1.0339 0.9955 1.8204 0.7727 0.7697 0.7933 0.7859 0.7955 1.6888 0.8005 1.6659 0.8118 0.7872 0.8174 1.6937 0.8054 1.6814 0.7945 1.7008 0.8001 1.6777 0.8112 0.8210 1.6931 0.8137 0.7889 1.6886 0.7932 0.7935 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9897 0.9553 0.9175 0.6841 0.5148 0.5654 0.2488 0.1959 0.7898 0.7633 0.7568 0.6029 0.7827 0.1929 0.6520 0.6685 0.1579 0.1412 0.6847 0.1169 0.5815 0.1259 0.2081 0.7625 0.1439 0.7495 0.7316 0.6685 0.7680 0.7912 0.6589 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.014164968 -1010.461042149509 -8.43452 8.46784 0.03333 18.28216 -16.40717 1.87500 -0.54845 1.01055 0.46210 1.93139 4.90920 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8222,-1.5471,-.0745;2.1653,-1.8251,-.1448;.0261,-2.6748,-.144;.5198,-.8163,1.0758;.4872,-.6866,-1.3024;-.3863,-.1373,-1.252;1.2267,-.0475,-1.5489;-2.8306,1.5802,1.7263;2.7682,.4421,1.1602;-2.0692,-2.5144,-.9894;2.2764,1.1309,-1.714;2.5783,1.2475,-.7669;-1.5713,.7722,-1.2268;-1.1735,1.6363,-1.4912;3.0517,.9116,-2.2357;-1.8278,.9069,-.2906;2.7639,1.3478,.8357;1.9207,1.7258,1.151;-2.0254,1.1258,1.4686;-2.1608,.155,1.7008;-2.8766,-2.0164,-.8266;-2.7703,-1.2009,-1.3272;-.065,3.003,-1.4811;.7673,2.6609,-1.8296;.0941,3.1027,-.5313;-2.4614,-1.3905,1.8249;-2.7195,-1.6735,.921;-1.6163,-1.8222,1.9814;.3114,2.5467,1.4031;.2962,3.188,2.1157;-.4671,1.9651,1.5348; 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 1113.2257698025 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 2.021e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8222,-1.5471,-.0745;2.1653,-1.8251,-.1448;.0261,-2.6748,-.144;.5198,-.8163,1.0758;.4872,-.6866,-1.3024;-.3863,-.1373,-1.252;1.2267,-.0475,-1.5489;-2.8306,1.5802,1.7263;2.7682,.4421,1.1602;-2.0692,-2.5144,-.9894;2.2764,1.1309,-1.714;2.5783,1.2475,-.7669;-1.5713,.7722,-1.2268;-1.1735,1.6363,-1.4912;3.0517,.9116,-2.2357;-1.8278,.9069,-.2906;2.7639,1.3478,.8357;1.9207,1.7258,1.151;-2.0254,1.1258,1.4686;-2.1608,.155,1.7008;-2.8766,-2.0164,-.8266;-2.7703,-1.2009,-1.3272;-.065,3.003,-1.4811;.7673,2.6609,-1.8296;.0941,3.1027,-.5313;-2.4614,-1.3905,1.8249;-2.7195,-1.6735,.921;-1.6163,-1.8222,1.9814;.3114,2.5467,1.4031;.2962,3.188,2.1157;-.4671,1.9651,1.5348; -1010.55730742 1113.22576980 -2123.78307722 -3618.92796077 1495.14488355 -2014.96103264 1004.40372522 2.00612660 61.000087846743 61.000087846743 122.000175693486 -64.254654244388 -5.529335712563 -69.783989956951 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 -681.5712 -681.5221 -681.4114 -531.4912 -531.1956 -531.1454 -531.0611 -530.7483 -530.6740 -530.6171 -530.4889 -530.4869 -192.1999 -35.5750 -34.2845 -34.2379 -31.8191 -31.3050 -31.1505 -30.9500 -30.7045 -30.6581 -30.4806 -30.2987 -30.1613 -17.6957 -17.6727 -17.1727 -17.0716 -17.0082 -16.5504 -16.5375 -16.3620 -16.2851 -16.2637 -15.8695 -15.1974 -14.9455 -14.1581 -13.7416 -13.4661 -13.1180 -13.0212 -12.7611 -12.6790 -12.6157 -12.4507 -12.2796 -12.0215 -11.8650 -11.7640 -11.4024 -11.3626 -11.0114 -10.9325 -10.9051 -10.6518 -10.4761 -10.4268 -10.2219 -10.1516 1.9721 2.9508 3.1603 3.8062 4.0826 4.6301 4.8618 5.7742 6.1629 6.6215 7.0651 7.3652 7.6169 7.7633 8.0777 8.4506 8.6803 8.7421 9.0439 9.5111 9.5954 10.4315 11.0591 13.3288 14.6315 15.3679 21.5100 21.9530 22.3852 22.4861 22.6143 22.9894 23.3945 23.7865 23.9827 24.1794 24.4318 24.8823 25.1344 25.3574 25.6974 26.2688 26.5829 26.6764 26.9234 27.1324 27.3478 27.7423 28.3024 28.6251 28.7892 29.0165 29.2858 29.9695 30.1570 30.3878 30.5091 30.9878 31.0325 31.4946 31.8146 31.8851 32.2877 32.3819 32.8422 33.1399 33.3940 33.6398 33.7378 34.0364 34.7734 34.8502 35.0278 35.3282 35.7356 36.0796 36.3146 36.6834 36.7644 37.1787 37.8309 37.9825 38.1255 38.5662 38.7720 39.3538 40.7859 41.7789 45.3023 45.5741 45.7373 46.1700 46.9447 47.4036 47.5014 47.5327 47.6222 47.6859 47.7469 47.8466 47.8938 48.0280 48.1643 48.1796 48.2066 48.2824 48.3898 48.4449 48.5375 48.6059 48.6535 48.8330 48.9454 49.0749 49.3651 49.6735 50.0915 50.2729 51.1435 51.5317 52.0389 52.7158 52.8685 53.4964 53.6571 54.2166 54.2836 54.8046 56.9767 57.5215 59.2960 65.0866 65.8934 67.0182 67.6545 67.8493 68.1062 68.5315 68.9670 69.5423 69.6973 70.0689 70.3493 72.4084 72.8471 73.1067 73.3167 73.8939 74.1373 74.7787 75.5444 76.3593 79.1739 81.8161 88.8610 88.9970 89.6512 270.1715 685.8919 688.3206 690.7911 691.3549 692.0251 694.1014 695.2955 696.0652 698.1457 890.9555 892.3152 900.4840 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 H H O H O H H H O H O H O H O H H O H H O H H 0.723018 -0.370277 -0.378536 -0.406429 -0.812832 0.502767 0.505891 0.434089 0.454239 0.449323 -0.886812 0.473442 -0.917871 0.464058 0.443369 0.454312 -0.868260 0.461354 -0.891717 0.481837 -0.843870 0.443128 -0.866696 0.440439 0.437664 -0.871269 0.459055 0.450089 -0.874084 0.434216 0.476361 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2770 9.3703 9.3785 9.4064 8.8128 0.4972 0.4941 0.5659 0.5458 0.5507 8.8868 0.5266 8.9179 0.5359 0.5566 0.5457 8.8683 0.5386 8.8917 0.5182 8.8439 0.5569 8.8667 0.5596 0.5623 8.8713 0.5409 0.5499 8.8741 0.5658 0.5236 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7230 -0.3703 -0.3785 -0.4064 -0.8128 0.5028 0.5059 0.4341 0.4542 0.4493 -0.8868 0.4734 -0.9179 0.4641 0.4434 0.4543 -0.8683 0.4614 -0.8917 0.4818 -0.8439 0.4431 -0.8667 0.4404 0.4377 -0.8713 0.4591 0.4501 -0.8741 0.4342 0.4764 3.6396 1.0395 1.0340 0.9956 1.8203 0.7728 0.7698 0.7933 0.7859 0.7955 1.6888 0.8003 1.6660 0.8119 0.7872 0.8174 1.6938 0.8054 1.6814 0.7946 1.7008 0.8000 1.6777 0.8112 0.8210 1.6931 0.8136 0.7889 1.6886 0.7932 0.7935 3.6396 1.0395 1.0340 0.9956 1.8203 0.7728 0.7698 0.7933 0.7859 0.7955 1.6888 0.8003 1.6660 0.8119 0.7872 0.8174 1.6938 0.8054 1.6814 0.7946 1.7008 0.8000 1.6777 0.8112 0.8210 1.6931 0.8136 0.7889 1.6886 0.7932 0.7935 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9897 0.9553 0.9176 0.6842 0.5150 0.5651 0.2487 0.1963 0.7899 0.7635 0.7566 0.6025 0.7828 0.1931 0.6522 0.6686 0.1578 0.1411 0.6844 0.1171 0.5814 0.1260 0.2083 0.7625 0.1440 0.7495 0.7318 0.6684 0.7680 0.7912 0.6588 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.014165455 -1010.461048489843 -8.43169 8.46625 0.03456 18.27211 -16.40256 1.86955 -0.53695 1.00026 0.46331 1.92641 4.89655 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8216,-1.5469,-.0756;2.1649,-1.8251,-.1454;.0253,-2.6742,-.1461;.5191,-.8165,1.0748;.4877,-.6858,-1.3035;-.3865,-.138,-1.2544;1.2268,-.0456,-1.5488;-2.8293,1.5801,1.7276;2.7681,.4418,1.1615;-2.0689,-2.5143,-.9865;2.2767,1.1312,-1.7128;2.578,1.2479,-.7654;-1.572,.7719,-1.2269;-1.1754,1.6361,-1.4922;3.0522,.9108,-2.2338;-1.828,.9069,-.2906;2.7636,1.3473,.8368;1.9204,1.7258,1.152;-2.0244,1.1261,1.4682;-2.1584,.1553,1.7006;-2.8769,-2.0164,-.8262;-2.7703,-1.2019,-1.3281;-.0656,3.0023,-1.4818;.7669,2.661,-1.8305;.094,3.1032,-.5321;-2.462,-1.3902,1.8244;-2.7186,-1.6756,.9207;-1.6171,-1.8212,1.9833;.3122,2.5467,1.4029;.2965,3.1882,2.1155;-.4662,1.9649,1.5348; 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 1113.2783649639 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 2.023e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8216,-1.5469,-.0756;2.1649,-1.8251,-.1454;.0253,-2.6742,-.1461;.5191,-.8165,1.0748;.4877,-.6858,-1.3035;-.3865,-.138,-1.2544;1.2268,-.0456,-1.5488;-2.8293,1.5801,1.7276;2.7681,.4418,1.1615;-2.0689,-2.5143,-.9865;2.2767,1.1312,-1.7128;2.578,1.2479,-.7654;-1.572,.7719,-1.2269;-1.1754,1.6361,-1.4922;3.0522,.9108,-2.2338;-1.828,.9069,-.2906;2.7636,1.3473,.8368;1.9204,1.7258,1.152;-2.0244,1.1261,1.4682;-2.1584,.1553,1.7006;-2.8769,-2.0164,-.8262;-2.7703,-1.2019,-1.3281;-.0656,3.0023,-1.4818;.7669,2.661,-1.8305;.094,3.1032,-.5321;-2.462,-1.3902,1.8244;-2.7186,-1.6756,.9207;-1.6171,-1.8212,1.9833;.3122,2.5467,1.4029;.2965,3.1882,2.1155;-.4662,1.9649,1.5348; -1010.55732612 1113.27836496 -2123.83569108 -3619.03632335 1495.20063227 -2014.96085269 1004.40352657 2.00612682 61.000087200538 61.000087200538 122.000174401076 -64.254673758907 -5.529360895936 -69.784034654843 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 -681.5723 -681.5246 -681.4103 -531.4887 -531.1959 -531.1444 -531.0604 -530.7429 -530.6729 -530.6156 -530.4870 -530.4864 -192.2006 -35.5765 -34.2863 -34.2389 -31.8175 -31.3041 -31.1491 -30.9487 -30.7013 -30.6571 -30.4790 -30.2966 -30.1592 -17.6954 -17.6724 -17.1702 -17.0711 -17.0081 -16.5509 -16.5355 -16.3630 -16.2837 -16.2609 -15.8698 -15.1989 -14.9464 -14.1578 -13.7408 -13.4651 -13.1168 -13.0206 -12.7605 -12.6789 -12.6146 -12.4504 -12.2791 -12.0213 -11.8645 -11.7629 -11.4029 -11.3626 -11.0106 -10.9318 -10.9047 -10.6484 -10.4750 -10.4264 -10.2192 -10.1489 1.9734 2.9521 3.1612 3.8068 4.0825 4.6301 4.8612 5.7771 6.1664 6.6218 7.0660 7.3663 7.6178 7.7637 8.0796 8.4517 8.6817 8.7452 9.0468 9.5092 9.6002 10.4315 11.0570 13.3282 14.6300 15.3668 21.5104 21.9536 22.3862 22.4867 22.6101 22.9873 23.3952 23.7888 23.9828 24.1786 24.4321 24.8830 25.1331 25.3558 25.6977 26.2695 26.5822 26.6766 26.9261 27.1325 27.3486 27.7437 28.3015 28.6292 28.7905 29.0182 29.2840 29.9702 30.1580 30.3862 30.5124 30.9888 31.0318 31.4932 31.8146 31.8865 32.2878 32.3839 32.8427 33.1434 33.3935 33.6409 33.7396 34.0349 34.7766 34.8511 35.0297 35.3226 35.7339 36.0777 36.3112 36.6832 36.7622 37.1840 37.8285 37.9779 38.1263 38.5670 38.7650 39.3659 40.7946 41.7853 45.3028 45.5750 45.7393 46.1726 46.9454 47.4039 47.5026 47.5335 47.6219 47.6870 47.7476 47.8497 47.8955 48.0299 48.1658 48.1790 48.2058 48.2831 48.3906 48.4483 48.5388 48.6090 48.6564 48.8342 48.9479 49.0756 49.3652 49.6744 50.0924 50.2766 51.1447 51.5384 52.0411 52.7171 52.8681 53.5002 53.6541 54.2146 54.2820 54.7989 56.9728 57.5233 59.2898 65.0939 65.8877 67.0245 67.6623 67.8605 68.1097 68.5314 68.9613 69.5440 69.6981 70.0652 70.3462 72.3983 72.8452 73.1122 73.3144 73.9144 74.1415 74.7802 75.5549 76.3585 79.1878 81.8130 88.8646 88.9978 89.6534 270.1725 685.8927 688.3230 690.7934 691.3526 692.0270 694.1013 695.2996 696.0685 698.1455 890.9587 892.3132 900.4843 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.722994 -0.370380 -0.378392 -0.406244 -0.812985 0.502793 0.505942 0.434138 0.454220 0.449312 -0.886832 0.473486 -0.917943 0.464072 0.443384 0.454388 -0.868307 0.461414 -0.891653 0.481849 -0.843960 0.443195 -0.866717 0.440434 0.437648 -0.871302 0.459103 0.449902 -0.874053 0.434161 0.476333 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2770 9.3704 9.3784 9.4062 8.8130 0.4972 0.4941 0.5659 0.5458 0.5507 8.8868 0.5265 8.9179 0.5359 0.5566 0.5456 8.8683 0.5386 8.8917 0.5182 8.8440 0.5568 8.8667 0.5596 0.5624 8.8713 0.5409 0.5501 8.8741 0.5658 0.5237 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7230 -0.3704 -0.3784 -0.4062 -0.8130 0.5028 0.5059 0.4341 0.4542 0.4493 -0.8868 0.4735 -0.9179 0.4641 0.4434 0.4544 -0.8683 0.4614 -0.8917 0.4818 -0.8440 0.4432 -0.8667 0.4404 0.4376 -0.8713 0.4591 0.4499 -0.8741 0.4342 0.4763 3.6396 1.0393 1.0343 0.9959 1.8201 0.7728 0.7698 0.7933 0.7860 0.7956 1.6888 0.8003 1.6659 0.8118 0.7872 0.8173 1.6938 0.8053 1.6815 0.7946 1.7007 0.8000 1.6775 0.8111 0.8209 1.6929 0.8136 0.7890 1.6887 0.7932 0.7935 3.6396 1.0393 1.0343 0.9959 1.8201 0.7728 0.7698 0.7933 0.7860 0.7956 1.6888 0.8003 1.6659 0.8118 0.7872 0.8173 1.6938 0.8053 1.6815 0.7946 1.7007 0.8000 1.6775 0.8111 0.8209 1.6929 0.8136 0.7890 1.6887 0.7932 0.7935 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9896 0.9553 0.9179 0.6840 0.5154 0.5647 0.2483 0.1966 0.7898 0.7635 0.7564 0.6023 0.7827 0.1933 0.6525 0.6686 0.1574 0.1410 0.6842 0.1173 0.5816 0.1261 0.2081 0.7625 0.1442 0.7496 0.7319 0.6682 0.7682 0.7913 0.6587 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.014165692 -1010.461052040369 -8.42475 8.46203 0.03728 18.27006 -16.40065 1.86941 -0.52296 0.99165 0.46869 1.92763 4.89964 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8216,-1.5469,-.0756;2.1649,-1.8251,-.1454;.0253,-2.6742,-.1461;.5191,-.8165,1.0748;.4877,-.6858,-1.3035;-.3865,-.138,-1.2544;1.2268,-.0456,-1.5488;-2.8293,1.5801,1.7276;2.7681,.4418,1.1615;-2.0689,-2.5143,-.9865;2.2767,1.1312,-1.7128;2.578,1.2479,-.7654;-1.572,.7719,-1.2269;-1.1754,1.6361,-1.4922;3.0522,.9108,-2.2338;-1.828,.9069,-.2906;2.7636,1.3473,.8368;1.9204,1.7258,1.152;-2.0244,1.1261,1.4682;-2.1584,.1553,1.7006;-2.8769,-2.0164,-.8262;-2.7703,-1.2019,-1.3281;-.0656,3.0023,-1.4818;.7669,2.661,-1.8305;.094,3.1032,-.5321;-2.462,-1.3902,1.8244;-2.7186,-1.6756,.9207;-1.6171,-1.8212,1.9833;.3122,2.5467,1.4029;.2965,3.1882,2.1155;-.4662,1.9649,1.5348; 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 1113.2783649639 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 2.023e-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 0.030 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.8216,-1.5469,-.0756;2.1649,-1.8251,-.1454;.0253,-2.6742,-.1461;.5191,-.8165,1.0748;.4877,-.6858,-1.3035;-.3865,-.138,-1.2544;1.2268,-.0456,-1.5488;-2.8293,1.5801,1.7276;2.7681,.4418,1.1615;-2.0689,-2.5143,-.9865;2.2767,1.1312,-1.7128;2.578,1.2479,-.7654;-1.572,.7719,-1.2269;-1.1754,1.6361,-1.4922;3.0522,.9108,-2.2338;-1.828,.9069,-.2906;2.7636,1.3473,.8368;1.9204,1.7258,1.152;-2.0244,1.1261,1.4682;-2.1584,.1553,1.7006;-2.8769,-2.0164,-.8262;-2.7703,-1.2019,-1.3281;-.0656,3.0023,-1.4818;.7669,2.661,-1.8305;.094,3.1032,-.5321;-2.462,-1.3902,1.8244;-2.7186,-1.6756,.9207;-1.6171,-1.8212,1.9833;.3122,2.5467,1.4029;.2965,3.1882,2.1155;-.4662,1.9649,1.5348; -1010.55732551 1113.27836496 -2123.83569048 -3619.03618050 1495.20049002 -2014.96081089 1004.40348538 2.00612686 61.000087199529 61.000087199529 122.000174399057 -64.254672363288 -5.529360708913 -69.784033072201 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 -681.5727 -681.5259 -681.4097 -531.4893 -531.1946 -531.1442 -531.0603 -530.7426 -530.6728 -530.6158 -530.4873 -530.4854 -192.2004 -35.5767 -34.2865 -34.2390 -31.8176 -31.3038 -31.1490 -30.9484 -30.7012 -30.6571 -30.4789 -30.2965 -30.1591 -17.6956 -17.6725 -17.1699 -17.0710 -17.0080 -16.5508 -16.5354 -16.3629 -16.2837 -16.2607 -15.8699 -15.1991 -14.9464 -14.1576 -13.7407 -13.4649 -13.1166 -13.0207 -12.7605 -12.6789 -12.6145 -12.4505 -12.2792 -12.0213 -11.8647 -11.7628 -11.4031 -11.3626 -11.0103 -10.9317 -10.9046 -10.6483 -10.4749 -10.4262 -10.2191 -10.1489 1.9735 2.9521 3.1612 3.8069 4.0825 4.6301 4.8612 5.7771 6.1665 6.6219 7.0661 7.3664 7.6179 7.7638 8.0797 8.4518 8.6818 8.7453 9.0469 9.5093 9.6002 10.4315 11.0570 13.3282 14.6299 15.3668 21.5104 21.9536 22.3863 22.4867 22.6102 22.9873 23.3953 23.7888 23.9829 24.1788 24.4322 24.8830 25.1330 25.3559 25.6978 26.2695 26.5823 26.6766 26.9262 27.1325 27.3486 27.7437 28.3016 28.6293 28.7906 29.0182 29.2841 29.9701 30.1581 30.3863 30.5124 30.9888 31.0318 31.4933 31.8146 31.8866 32.2880 32.3841 32.8428 33.1434 33.3936 33.6409 33.7396 34.0349 34.7767 34.8512 35.0297 35.3225 35.7339 36.0776 36.3112 36.6832 36.7622 37.1841 37.8285 37.9780 38.1262 38.5671 38.7649 39.3657 40.7945 41.7852 45.3028 45.5749 45.7393 46.1726 46.9455 47.4041 47.5028 47.5336 47.6221 47.6872 47.7477 47.8499 47.8956 48.0299 48.1659 48.1791 48.2059 48.2832 48.3907 48.4484 48.5389 48.6091 48.6565 48.8343 48.9479 49.0756 49.3651 49.6745 50.0926 50.2767 51.1448 51.5386 52.0411 52.7171 52.8681 53.5003 53.6543 54.2147 54.2821 54.7991 56.9727 57.5233 59.2898 65.0939 65.8878 67.0245 67.6624 67.8607 68.1097 68.5316 68.9614 69.5441 69.6981 70.0653 70.3463 72.3984 72.8452 73.1122 73.3146 73.9144 74.1416 74.7803 75.5550 76.3586 79.1877 81.8129 88.8646 88.9978 89.6533 270.1726 685.8930 688.3232 690.7935 691.3529 692.0272 694.1016 695.2999 696.0688 698.1452 890.9584 892.3129 900.4840 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.723009 -0.370375 -0.378404 -0.406247 -0.812997 0.502795 0.505945 0.434138 0.454219 0.449312 -0.886830 0.473487 -0.917939 0.464071 0.443383 0.454388 -0.868307 0.461413 -0.891655 0.481848 -0.843963 0.443197 -0.866722 0.440435 0.437649 -0.871287 0.459099 0.449894 -0.874035 0.434153 0.476326 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 H H O H O H H H O H O H O H O H H O H H O H H 4.2770 9.3704 9.3784 9.4062 8.8130 0.4972 0.4941 0.5659 0.5458 0.5507 8.8868 0.5265 8.9179 0.5359 0.5566 0.5456 8.8683 0.5386 8.8917 0.5182 8.8440 0.5568 8.8667 0.5596 0.5624 8.8713 0.5409 0.5501 8.8740 0.5658 0.5237 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7230 -0.3704 -0.3784 -0.4062 -0.8130 0.5028 0.5059 0.4341 0.4542 0.4493 -0.8868 0.4735 -0.9179 0.4641 0.4434 0.4544 -0.8683 0.4614 -0.8917 0.4818 -0.8440 0.4432 -0.8667 0.4404 0.4376 -0.8713 0.4591 0.4499 -0.8740 0.4342 0.4763 3.6396 1.0393 1.0342 0.9959 1.8201 0.7728 0.7697 0.7933 0.7860 0.7956 1.6888 0.8003 1.6659 0.8118 0.7872 0.8173 1.6938 0.8053 1.6815 0.7946 1.7007 0.8000 1.6775 0.8111 0.8209 1.6929 0.8136 0.7890 1.6887 0.7932 0.7935 3.6396 1.0393 1.0342 0.9959 1.8201 0.7728 0.7697 0.7933 0.7860 0.7956 1.6888 0.8003 1.6659 0.8118 0.7872 0.8173 1.6938 0.8053 1.6815 0.7946 1.7007 0.8000 1.6775 0.8111 0.8209 1.6929 0.8136 0.7890 1.6887 0.7932 0.7935 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9896 0.9553 0.9179 0.6840 0.5154 0.5647 0.2483 0.1966 0.7898 0.7635 0.7564 0.6023 0.7827 0.1933 0.6525 0.6686 0.1574 0.1410 0.6842 0.1173 0.5816 0.1261 0.2081 0.7625 0.1442 0.7496 0.7319 0.6682 0.7682 0.7913 0.6588 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 22 15 18 16 17 17 28 18 19 18 30 19 25 20 21 20 26 22 23 22 24 25 26 25 27 28 29 28 30 -0.014165692 -1010.461051432941 -8.42475 8.46201 0.03727 18.27006 -16.40061 1.86945 -0.52296 0.99163 0.46867 1.92766 4.89973