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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2292,-.6999,1.1356;1.2951,.0291,2.3431;1.3973,-2.0535,1.3987;-.0055,-.466,.5379;2.2477,-.2122,.1781;3.1351,-.4257,.4787;-2.0658,1.235,1.329;2.0693,-1.5046,-2.7986;-2.4133,1.3679,.417;-1.4353,1.982,-.4246;-1.369,1.015,2.9131;-1.7832,.2883,3.3826;-2.5467,.4833,.0371;-.453,.7338,2.7812;1.356,-1.2323,-2.2187;1.7661,-.8785,-1.4008;1.6237,2.4256,-.0826;1.6154,2.7477,.8222;1.9461,1.5,-.0204;-2.5177,-1.0253,-1.2698;-3.3225,-1.4232,-1.6071;-1.8896,-1.7703,-1.0951;-.7749,.4848,-2.8238;-1.489,-.0663,-2.4457;.0264,-.0661,-2.7467;-.7299,2.3361,-1.1272;.1873,2.3975,-.7028;-.7004,1.6254,-1.883;-.6805,-2.9634,-1.0327;.0415,-2.5433,-1.526;-.3486,-2.9879,-.1298; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.8387418250 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.993e-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 0.023 sec Total time needed 0.044 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2292,-.6999,1.1356;1.2951,.0291,2.3431;1.3973,-2.0535,1.3987;-.0055,-.466,.5379;2.2477,-.2122,.1781;3.1351,-.4257,.4787;-2.0658,1.235,1.329;2.0693,-1.5046,-2.7986;-2.4133,1.3679,.417;-1.4353,1.982,-.4246;-1.369,1.015,2.9131;-1.7832,.2883,3.3826;-2.5467,.4833,.0371;-.453,.7338,2.7812;1.356,-1.2323,-2.2187;1.7661,-.8785,-1.4008;1.6237,2.4256,-.0826;1.6154,2.7477,.8222;1.9461,1.5,-.0204;-2.5177,-1.0253,-1.2698;-3.3225,-1.4232,-1.6071;-1.8896,-1.7703,-1.0951;-.7749,.4848,-2.8238;-1.489,-.0663,-2.4457;.0264,-.0661,-2.7467;-.7299,2.3361,-1.1272;.1873,2.3975,-.7028;-.7004,1.6254,-1.883;-.6805,-2.9634,-1.0327;.0415,-2.5433,-1.526;-.3486,-2.9879,-.1298; -1010.56250935 1117.83874182 -2128.40125118 -3628.89603908 1500.49478790 -2014.96813413 1004.40562477 2.00612988 61.000074351101 61.000074351101 122.000148702201 -64.256704281734 -5.532073091555 -69.788777373289 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 -681.4230 -681.3040 -681.1849 -531.3849 -531.0573 -530.8594 -530.6886 -530.6304 -530.5665 -530.4746 -530.4390 -530.4290 -191.7744 -35.3282 -34.0342 -33.9643 -31.9381 -31.0716 -30.8944 -30.7334 -30.6686 -30.4054 -30.2808 -30.1434 -30.0708 -17.4638 -17.2994 -17.0817 -17.0168 -16.7256 -16.6206 -16.4337 -16.3505 -16.2474 -16.1305 -15.7150 -14.9666 -14.8552 -13.8460 -13.5565 -13.1721 -13.0653 -12.8609 -12.7508 -12.5507 -12.4612 -12.3523 -12.0367 -11.8942 -11.7209 -11.6574 -11.2169 -11.1099 -10.8557 -10.6768 -10.5383 -10.3410 -10.3237 -10.2661 -10.2432 -10.1907 2.2773 3.1623 3.2511 3.7661 4.0773 4.5176 5.1748 5.9363 6.4548 6.8391 7.0358 7.5441 7.8151 8.0583 8.5797 8.6908 8.8244 9.2808 9.6917 9.9545 10.2676 10.8842 12.4426 13.4710 14.0586 15.6749 20.4558 21.0068 22.4334 23.0214 23.0549 23.1427 23.3703 23.6186 23.8578 24.1977 24.7055 24.9303 25.2736 25.5265 25.8792 26.0590 26.3418 26.4267 26.6869 27.2003 27.4369 27.7140 27.9278 28.4669 28.6302 28.8136 29.4174 29.6690 30.1227 30.7638 30.9602 31.1123 31.5076 31.7518 31.8193 32.1697 32.4454 32.6212 32.6962 32.9253 33.1828 33.4572 33.7956 34.0579 34.4225 35.0678 35.2044 35.7146 36.1081 36.2849 36.5487 36.9574 37.4434 37.6044 38.0728 38.1977 38.8418 38.8783 39.8710 40.1468 40.9121 42.0955 45.6097 46.2498 46.4942 46.6825 46.8592 46.9972 47.3775 47.6600 47.7246 47.8706 47.8995 47.9429 48.0582 48.1207 48.1897 48.2497 48.2799 48.3777 48.4572 48.5996 48.6448 48.7834 49.0486 49.3298 49.5299 49.7349 49.9754 50.2380 50.5668 50.7243 51.0074 52.0151 52.2341 52.8938 53.4679 53.7328 53.9731 54.3014 54.5644 55.3119 56.7708 57.0162 61.9960 66.2509 66.9614 67.2460 67.3524 67.9773 68.3749 68.6391 69.0140 69.6395 69.9387 71.4889 72.5079 72.8536 73.3850 73.4326 73.8500 74.3780 74.6464 74.7195 74.9120 77.8176 79.4349 83.8354 88.7977 89.2013 89.6225 270.7029 687.1470 689.4641 690.7240 691.8006 693.5852 694.9351 695.2360 695.4517 698.4197 891.1303 891.8562 900.4950 -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 0.702318 -0.407711 -0.382771 -0.411597 -0.773706 0.443111 0.469853 0.433725 -0.896999 0.496778 -0.851384 0.428399 0.457746 0.468273 -0.875788 0.482242 -0.864694 0.438037 0.481182 -0.879431 0.431120 0.467715 -0.893647 0.452684 0.457505 -0.897202 0.491540 0.492191 -0.860452 0.449119 0.451843 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 4.2977 9.4077 9.3828 9.4116 8.7737 0.5569 0.5301 0.5663 8.8970 0.5032 8.8514 0.5716 0.5423 0.5317 8.8758 0.5178 8.8647 0.5620 0.5188 8.8794 0.5689 0.5323 8.8936 0.5473 0.5425 8.8972 0.5085 0.5078 8.8605 0.5509 0.5482 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 0.7023 -0.4077 -0.3828 -0.4116 -0.7737 0.4431 0.4699 0.4337 -0.8970 0.4968 -0.8514 0.4284 0.4577 0.4683 -0.8758 0.4822 -0.8647 0.4380 0.4812 -0.8794 0.4311 0.4677 -0.8936 0.4527 0.4575 -0.8972 0.4915 0.4922 -0.8605 0.4491 0.4518 3.6650 1.0055 1.0309 0.9869 1.8692 0.7836 0.8067 0.7947 1.6764 0.7765 1.6904 0.7971 0.8055 0.7943 1.6869 0.7841 1.6983 0.7909 0.7900 1.6822 0.7956 0.8083 1.6759 0.8169 0.8103 1.6795 0.7889 0.7839 1.6968 0.8118 0.7905 3.6650 1.0055 1.0309 0.9869 1.8692 0.7836 0.8067 0.7947 1.6764 0.7765 1.6904 0.7971 0.8055 0.7943 1.6869 0.7841 1.6983 0.7909 0.7900 1.6822 0.7956 0.8083 1.6759 0.8169 0.8103 1.6795 0.7889 0.7839 1.6968 0.8118 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8813 0.9768 0.9096 0.7782 0.7744 0.1340 0.1393 0.6496 0.1519 0.7913 0.2679 0.7080 0.5055 0.7987 0.7020 0.6430 0.1167 0.7880 0.6449 0.2109 0.7936 0.6308 0.1315 0.1711 0.6837 0.6917 0.2496 0.5734 0.5339 0.7179 0.7629 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013748559 -1010.464014177947 -8.79544 9.33404 0.53860 5.19351 -5.86890 -0.67540 -12.63959 12.22974 -0.40985 0.95615 2.43034 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2286,-.702,1.139;1.2981,.0293,2.3447;1.3982,-2.0556,1.4035;-.0079,-.4702,.5445;2.245,-.2155,.178;3.1333,-.4278,.4771;-2.068,1.2346,1.3277;2.0698,-1.4997,-2.7991;-2.4146,1.3683,.4156;-1.4339,1.981,-.4242;-1.3667,1.0175,2.9098;-1.7817,.2965,3.3871;-2.5477,.4839,.0354;-.4512,.7333,2.7796;1.3549,-1.2332,-2.2186;1.7632,-.8713,-1.4033;1.6228,2.4221,-.0816;1.6148,2.7443,.8232;1.9441,1.496,-.0195;-2.5166,-1.0261,-1.2711;-3.3207,-1.4259,-1.6074;-1.8868,-1.7695,-1.0947;-.7757,.4855,-2.8247;-1.4894,-.0652,-2.4452;.0259,-.0647,-2.7465;-.73,2.3361,-1.1276;.1882,2.3967,-.7049;-.7029,1.6267,-1.8849;-.6784,-2.9633,-1.0338;.0422,-2.542,-1.5282;-.3458,-2.9867,-.1312; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.7763294186 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.999e-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 0.011 sec Total time needed 0.029 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2286,-.702,1.139;1.2981,.0293,2.3447;1.3982,-2.0556,1.4035;-.0079,-.4702,.5445;2.245,-.2155,.178;3.1333,-.4278,.4771;-2.068,1.2346,1.3277;2.0698,-1.4997,-2.7991;-2.4146,1.3683,.4156;-1.4339,1.981,-.4242;-1.3667,1.0175,2.9098;-1.7817,.2965,3.3871;-2.5477,.4839,.0354;-.4512,.7333,2.7796;1.3549,-1.2332,-2.2186;1.7632,-.8713,-1.4033;1.6228,2.4221,-.0816;1.6148,2.7443,.8232;1.9441,1.496,-.0195;-2.5166,-1.0261,-1.2711;-3.3207,-1.4259,-1.6074;-1.8868,-1.7695,-1.0947;-.7757,.4855,-2.8247;-1.4894,-.0652,-2.4452;.0259,-.0647,-2.7465;-.73,2.3361,-1.1276;.1882,2.3967,-.7049;-.7029,1.6267,-1.8849;-.6784,-2.9633,-1.0338;.0422,-2.542,-1.5282;-.3458,-2.9867,-.1312; -1010.56254661 1117.77632942 -2128.33887603 -3628.76543118 1500.42655515 -2014.96671550 1004.40416888 2.00613137 61.000082158878 61.000082158878 122.000164317756 -64.256567316559 -5.532101582798 -69.788668899357 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4261 -681.3087 -681.1800 -531.3893 -531.0587 -530.8625 -530.6890 -530.6345 -530.5686 -530.4795 -530.4326 -530.4294 -191.7782 -35.3291 -34.0388 -33.9603 -31.9417 -31.0739 -30.8966 -30.7323 -30.6697 -30.4074 -30.2794 -30.1440 -30.0718 -17.4689 -17.2999 -17.0841 -17.0194 -16.7285 -16.6224 -16.4350 -16.3522 -16.2491 -16.1290 -15.7150 -14.9673 -14.8563 -13.8484 -13.5614 -13.1725 -13.0646 -12.8614 -12.7509 -12.5515 -12.4662 -12.3564 -12.0352 -11.8957 -11.7199 -11.6600 -11.2173 -11.1093 -10.8584 -10.6794 -10.5382 -10.3442 -10.3265 -10.2666 -10.2441 -10.1865 2.2754 3.1613 3.2507 3.7673 4.0765 4.5225 5.1711 5.9334 6.4547 6.8407 7.0426 7.5484 7.8140 8.0608 8.5796 8.6956 8.8252 9.2800 9.6868 9.9523 10.2604 10.8707 12.4298 13.4742 14.0569 15.6722 20.4551 21.0028 22.4309 23.0197 23.0554 23.1358 23.3689 23.6177 23.8582 24.2043 24.6997 24.9336 25.2769 25.5226 25.8817 26.0578 26.3376 26.4269 26.6830 27.2000 27.4340 27.7121 27.9249 28.4663 28.6426 28.8101 29.4166 29.6676 30.1272 30.7637 30.9552 31.1180 31.5137 31.7531 31.8159 32.1685 32.4581 32.6276 32.7013 32.9268 33.1829 33.4558 33.7860 34.0630 34.4145 35.0614 35.2027 35.7068 36.1095 36.2817 36.5420 36.9536 37.4332 37.6220 38.0671 38.1976 38.8381 38.8896 39.8682 40.1366 40.9078 42.0854 45.6039 46.2428 46.4833 46.6889 46.8540 46.9978 47.3753 47.6595 47.7223 47.8685 47.8999 47.9435 48.0562 48.1209 48.1912 48.2466 48.2770 48.3761 48.4557 48.6007 48.6446 48.7866 49.0453 49.3266 49.5266 49.7229 49.9793 50.2355 50.5656 50.7290 51.0034 52.0195 52.2399 52.8805 53.4715 53.7282 53.9696 54.2959 54.5707 55.3149 56.7510 57.0101 61.9740 66.2686 66.9764 67.2420 67.3568 67.9738 68.3682 68.6339 69.0075 69.6351 69.9319 71.4865 72.5033 72.8731 73.3869 73.4245 73.8711 74.3748 74.6486 74.7248 74.9126 77.8215 79.4260 83.8206 88.7990 89.1956 89.6077 270.6919 687.1519 689.4557 690.7229 691.8110 693.5946 694.9340 695.2414 695.4476 698.4158 891.1277 891.8514 900.4834 -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 0.702831 -0.407673 -0.382938 -0.411395 -0.773952 0.443249 0.469993 0.433799 -0.896865 0.496650 -0.851647 0.428444 0.457645 0.468382 -0.875722 0.482050 -0.864915 0.438177 0.481082 -0.879550 0.431233 0.467699 -0.893664 0.452810 0.457212 -0.897281 0.491604 0.492140 -0.860691 0.449376 0.451917 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 4.2972 9.4077 9.3829 9.4114 8.7740 0.5568 0.5300 0.5662 8.8969 0.5034 8.8516 0.5716 0.5424 0.5316 8.8757 0.5180 8.8649 0.5618 0.5189 8.8795 0.5688 0.5323 8.8937 0.5472 0.5428 8.8973 0.5084 0.5079 8.8607 0.5506 0.5481 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 0.7028 -0.4077 -0.3829 -0.4114 -0.7740 0.4432 0.4700 0.4338 -0.8969 0.4966 -0.8516 0.4284 0.4576 0.4684 -0.8757 0.4820 -0.8649 0.4382 0.4811 -0.8795 0.4312 0.4677 -0.8937 0.4528 0.4572 -0.8973 0.4916 0.4921 -0.8607 0.4494 0.4519 3.6643 1.0055 1.0307 0.9873 1.8691 0.7834 0.8065 0.7946 1.6766 0.7766 1.6901 0.7971 0.8056 0.7942 1.6871 0.7843 1.6980 0.7908 0.7902 1.6821 0.7956 0.8084 1.6758 0.8168 0.8107 1.6794 0.7888 0.7839 1.6967 0.8116 0.7904 3.6643 1.0055 1.0307 0.9873 1.8691 0.7834 0.8065 0.7946 1.6766 0.7766 1.6901 0.7971 0.8056 0.7942 1.6871 0.7843 1.6980 0.7908 0.7902 1.6821 0.7956 0.8084 1.6758 0.8168 0.8107 1.6794 0.7888 0.7839 1.6967 0.8116 0.7904 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8812 0.9767 0.9099 0.7776 0.7743 0.1342 0.1396 0.6496 0.1517 0.7913 0.2680 0.7081 0.5054 0.7986 0.7018 0.6430 0.1170 0.7879 0.6446 0.2109 0.7936 0.6306 0.1318 0.1713 0.6834 0.6918 0.2498 0.5733 0.5338 0.7175 0.7628 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013749814 -1010.464038061675 -8.79599 9.33468 0.53869 5.22442 -5.88362 -0.65920 -12.67243 12.26302 -0.40941 0.94465 2.40110 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2271,-.7065,1.1449;1.3023,.0294,2.3471;1.4011,-2.0596,1.4126;-.0129,-.4801,.5565;2.239,-.2207,.1772;3.1289,-.4306,.4734;-2.0689,1.2344,1.3252;2.07,-1.49,-2.8006;-2.4163,1.3684,.4133;-1.4368,1.9834,-.4272;-1.362,1.025,2.9055;-1.7784,.3137,3.3959;-2.5488,.4837,.0336;-.4481,.7349,2.7754;1.3527,-1.2266,-2.2214;1.7582,-.8754,-1.3999;1.621,2.4156,-.0796;1.614,2.7384,.825;1.9404,1.4886,-.0169;-2.5132,-1.0279,-1.2728;-3.317,-1.4291,-1.6084;-1.8818,-1.77,-1.0962;-.7797,.4879,-2.8265;-1.4922,-.0638,-2.4457;.0223,-.0619,-2.7505;-.7298,2.3366,-1.1281;.1878,2.3933,-.7028;-.7041,1.6278,-1.8863;-.6722,-2.9614,-1.037;.0475,-2.5392,-1.5322;-.3391,-2.9854,-.1346; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.7134518919 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.998e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2271,-.7065,1.1449;1.3023,.0294,2.3471;1.4011,-2.0596,1.4126;-.0129,-.4801,.5565;2.239,-.2207,.1772;3.1289,-.4306,.4734;-2.0689,1.2344,1.3252;2.07,-1.49,-2.8006;-2.4163,1.3684,.4133;-1.4368,1.9834,-.4272;-1.362,1.025,2.9055;-1.7784,.3137,3.3959;-2.5488,.4837,.0336;-.4481,.7349,2.7754;1.3527,-1.2266,-2.2214;1.7582,-.8754,-1.3999;1.621,2.4156,-.0796;1.614,2.7384,.825;1.9404,1.4886,-.0169;-2.5132,-1.0279,-1.2728;-3.317,-1.4291,-1.6084;-1.8818,-1.77,-1.0962;-.7797,.4879,-2.8265;-1.4922,-.0638,-2.4457;.0223,-.0619,-2.7505;-.7298,2.3366,-1.1281;.1878,2.3933,-.7028;-.7041,1.6278,-1.8863;-.6722,-2.9614,-1.037;.0475,-2.5392,-1.5322;-.3391,-2.9854,-.1346; -1010.56261737 1117.71345189 -2128.27606926 -3628.63283654 1500.35676728 -2014.96505013 1004.40243276 2.00613318 61.000094955262 61.000094955262 122.000189910523 -64.256481423144 -5.532191143740 -69.788672566884 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 -681.4349 -681.3185 -681.1769 -531.3858 -531.0575 -530.8612 -530.6893 -530.6470 -530.5667 -530.4765 -530.4325 -530.4276 -191.7864 -35.3342 -34.0485 -33.9595 -31.9394 -31.0759 -30.8969 -30.7313 -30.6671 -30.4061 -30.2793 -30.1477 -30.0699 -17.4688 -17.3023 -17.0812 -17.0226 -16.7288 -16.6229 -16.4361 -16.3518 -16.2478 -16.1323 -15.7174 -14.9726 -14.8604 -13.8523 -13.5660 -13.1738 -13.0655 -12.8634 -12.7526 -12.5520 -12.4672 -12.3593 -12.0346 -11.8960 -11.7220 -11.6660 -11.2221 -11.1125 -10.8574 -10.6792 -10.5366 -10.3423 -10.3255 -10.2726 -10.2432 -10.1861 2.2743 3.1600 3.2517 3.7712 4.0742 4.5218 5.1717 5.9354 6.4558 6.8453 7.0494 7.5496 7.8112 8.0661 8.5810 8.7019 8.8316 9.2792 9.6911 9.9609 10.2631 10.8700 12.4043 13.4737 14.0623 15.6724 20.4535 20.9969 22.4300 23.0230 23.0523 23.1311 23.3645 23.6148 23.8638 24.1992 24.7062 24.9341 25.2796 25.5175 25.8798 26.0580 26.3337 26.4211 26.6776 27.1977 27.4325 27.7157 27.9228 28.4650 28.6406 28.8054 29.4156 29.6759 30.1456 30.7645 30.9500 31.1209 31.5171 31.7557 31.8263 32.1721 32.4598 32.6279 32.7107 32.9300 33.1835 33.4547 33.7737 34.0673 34.4048 35.0555 35.1981 35.6989 36.1104 36.2884 36.5376 36.9449 37.4163 37.6288 38.0474 38.2021 38.8233 38.9145 39.8630 40.1357 40.9024 42.0695 45.5993 46.2269 46.4773 46.6869 46.8608 47.0016 47.3795 47.6560 47.7264 47.8715 47.9002 47.9455 48.0578 48.1233 48.1923 48.2468 48.2776 48.3795 48.4574 48.6013 48.6475 48.7865 49.0396 49.3203 49.5212 49.7069 49.9730 50.2281 50.5557 50.7343 51.0098 52.0193 52.2345 52.8844 53.4544 53.7168 53.9607 54.3020 54.5628 55.3140 56.7618 56.9977 61.9264 66.2905 66.9860 67.2496 67.3544 67.9770 68.3791 68.6498 69.0061 69.6417 69.9308 71.4772 72.4874 72.8746 73.3929 73.4185 73.8766 74.4211 74.6542 74.7434 74.9183 77.8454 79.4265 83.8015 88.8020 89.1815 89.5882 270.6707 687.1623 689.4562 690.7295 691.8469 693.6055 694.9461 695.2575 695.4584 698.4064 891.1256 891.8493 900.4793 -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 0.703696 -0.407559 -0.383243 -0.410917 -0.774534 0.443418 0.470084 0.433753 -0.896876 0.496580 -0.851986 0.428483 0.457568 0.468526 -0.876257 0.482380 -0.865090 0.438190 0.481220 -0.879687 0.431271 0.467869 -0.893856 0.452871 0.457351 -0.897424 0.491618 0.492119 -0.860809 0.449186 0.452058 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 4.2963 9.4076 9.3832 9.4109 8.7745 0.5566 0.5299 0.5662 8.8969 0.5034 8.8520 0.5715 0.5424 0.5315 8.8763 0.5176 8.8651 0.5618 0.5188 8.8797 0.5687 0.5321 8.8939 0.5471 0.5426 8.8974 0.5084 0.5079 8.8608 0.5508 0.5479 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 0.7037 -0.4076 -0.3832 -0.4109 -0.7745 0.4434 0.4701 0.4338 -0.8969 0.4966 -0.8520 0.4285 0.4576 0.4685 -0.8763 0.4824 -0.8651 0.4382 0.4812 -0.8797 0.4313 0.4679 -0.8939 0.4529 0.4574 -0.8974 0.4916 0.4921 -0.8608 0.4492 0.4521 3.6632 1.0057 1.0303 0.9880 1.8687 0.7833 0.8064 0.7947 1.6766 0.7767 1.6896 0.7971 0.8056 0.7940 1.6866 0.7841 1.6978 0.7908 0.7900 1.6821 0.7955 0.8083 1.6757 0.8169 0.8105 1.6791 0.7887 0.7839 1.6966 0.8119 0.7904 3.6632 1.0057 1.0303 0.9880 1.8687 0.7833 0.8064 0.7947 1.6766 0.7767 1.6896 0.7971 0.8056 0.7940 1.6866 0.7841 1.6978 0.7908 0.7900 1.6821 0.7955 0.8083 1.6757 0.8169 0.8105 1.6791 0.7887 0.7839 1.6966 0.8119 0.7904 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8813 0.9765 0.9106 0.7760 0.7741 0.1349 0.1401 0.6497 0.1514 0.7913 0.2678 0.7084 0.5059 0.7986 0.7016 0.6421 0.1169 0.7878 0.6440 0.2113 0.7935 0.6303 0.1322 0.1714 0.6830 0.6917 0.2500 0.5728 0.5336 0.7172 0.7626 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013751890 -1010.464062351777 -8.79669 9.33399 0.53730 5.26494 -5.91955 -0.65461 -12.72609 12.32248 -0.40361 0.93814 2.38456 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2249,-.716,1.1516;1.3024,.027,2.3488;1.4083,-2.0669,1.4234;-.0192,-.4995,.5685;2.2306,-.2284,.1769;3.1224,-.4349,.4698;-2.0681,1.2379,1.323;2.0686,-1.4766,-2.8023;-2.4176,1.3674,.4113;-1.438,1.9842,-.429;-1.3559,1.0418,2.9031;-1.7743,.3422,3.4088;-2.5472,.481,.0347;-.4458,.7424,2.7689;1.3492,-1.219,-2.2232;1.7521,-.8714,-1.3983;1.6174,2.4065,-.076;1.6108,2.7283,.829;1.9333,1.478,-.0144;-2.5078,-1.0309,-1.2743;-3.3115,-1.4318,-1.6103;-1.8756,-1.7733,-1.1012;-.7855,.4912,-2.8285;-1.4958,-.0639,-2.4477;.0179,-.0572,-2.7563;-.7301,2.3374,-1.1285;.1871,2.3924,-.7013;-.7041,1.6287,-1.887;-.6633,-2.9602,-1.0422;.0557,-2.5377,-1.5382;-.3298,-2.9856,-.14; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.6215494298 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 2.001e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.049 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2249,-.716,1.1516;1.3024,.027,2.3488;1.4083,-2.0669,1.4234;-.0192,-.4995,.5685;2.2306,-.2284,.1769;3.1224,-.4349,.4698;-2.0681,1.2379,1.323;2.0686,-1.4766,-2.8023;-2.4176,1.3674,.4113;-1.438,1.9842,-.429;-1.3559,1.0418,2.9031;-1.7743,.3422,3.4088;-2.5472,.481,.0347;-.4458,.7424,2.7689;1.3492,-1.219,-2.2232;1.7521,-.8714,-1.3983;1.6174,2.4065,-.076;1.6108,2.7283,.829;1.9333,1.478,-.0144;-2.5078,-1.0309,-1.2743;-3.3115,-1.4318,-1.6103;-1.8756,-1.7733,-1.1012;-.7855,.4912,-2.8285;-1.4958,-.0639,-2.4477;.0179,-.0572,-2.7563;-.7301,2.3374,-1.1285;.1871,2.3924,-.7013;-.7041,1.6287,-1.887;-.6633,-2.9602,-1.0422;.0557,-2.5377,-1.5382;-.3298,-2.9856,-.14; -1010.56268900 1117.62154943 -2128.18423843 -3628.43973852 1500.25550009 -2014.96552532 1004.40283632 2.00613285 61.000117403416 61.000117403416 122.000234806831 -64.256619387705 -5.532337642791 -69.788957030496 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 -681.4441 -681.3222 -681.1790 -531.3858 -531.0562 -530.8671 -530.6829 -530.6604 -530.5679 -530.4745 -530.4282 -530.4261 -191.7939 -35.3404 -34.0566 -33.9628 -31.9414 -31.0770 -30.9017 -30.7281 -30.6670 -30.4032 -30.2772 -30.1536 -30.0669 -17.4688 -17.3052 -17.0808 -17.0271 -16.7355 -16.6167 -16.4426 -16.3522 -16.2463 -16.1310 -15.7207 -14.9797 -14.8655 -13.8551 -13.5759 -13.1772 -13.0633 -12.8678 -12.7551 -12.5536 -12.4676 -12.3628 -12.0344 -11.8981 -11.7244 -11.6702 -11.2275 -11.1166 -10.8568 -10.6834 -10.5316 -10.3415 -10.3260 -10.2789 -10.2460 -10.1793 2.2736 3.1553 3.2543 3.7753 4.0726 4.5262 5.1708 5.9311 6.4575 6.8501 7.0595 7.5528 7.8100 8.0725 8.5762 8.7106 8.8367 9.2806 9.6941 9.9637 10.2562 10.8633 12.3712 13.4744 14.0774 15.6740 20.4483 20.9843 22.4245 23.0234 23.0540 23.1209 23.3638 23.6064 23.8685 24.2016 24.7084 24.9385 25.2863 25.5144 25.8818 26.0572 26.3257 26.4117 26.6650 27.1923 27.4350 27.7178 27.9217 28.4695 28.6492 28.7984 29.4174 29.6802 30.1679 30.7667 30.9408 31.1271 31.5221 31.7489 31.8305 32.1768 32.4638 32.6249 32.7192 32.9354 33.1831 33.4491 33.7604 34.0632 34.3949 35.0549 35.2011 35.6726 36.1119 36.3054 36.5393 36.9372 37.3858 37.6332 38.0294 38.2272 38.8092 38.9479 39.8255 40.1302 40.8960 42.0536 45.5925 46.2053 46.4701 46.6892 46.8638 47.0058 47.3808 47.6557 47.7342 47.8705 47.9021 47.9487 48.0570 48.1229 48.1916 48.2467 48.2792 48.3821 48.4593 48.6045 48.6505 48.7910 49.0337 49.3134 49.5195 49.6897 49.9798 50.2194 50.5348 50.7368 51.0104 52.0129 52.2316 52.8805 53.4340 53.7074 53.9498 54.2989 54.5507 55.3054 56.7490 56.9839 61.8736 66.3226 66.9897 67.2570 67.3587 67.9960 68.3807 68.6620 68.9950 69.6520 69.9406 71.4696 72.4715 72.8912 73.3913 73.4248 73.8789 74.4561 74.6501 74.7795 74.9295 77.8648 79.4275 83.7811 88.8116 89.1704 89.5722 270.6553 687.1774 689.4468 690.7387 691.8842 693.6206 694.9601 695.2713 695.4662 698.3993 891.1278 891.8473 900.4718 -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 0.704544 -0.407344 -0.383138 -0.410487 -0.775113 0.443693 0.469901 0.433605 -0.896690 0.496303 -0.852350 0.428612 0.457697 0.468499 -0.876638 0.482496 -0.865561 0.438329 0.481326 -0.879680 0.431097 0.468096 -0.893925 0.452976 0.457234 -0.897389 0.491533 0.492018 -0.861175 0.449231 0.452301 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 4.2955 9.4073 9.3831 9.4105 8.7751 0.5563 0.5301 0.5664 8.8967 0.5037 8.8523 0.5714 0.5423 0.5315 8.8766 0.5175 8.8656 0.5617 0.5187 8.8797 0.5689 0.5319 8.8939 0.5470 0.5428 8.8974 0.5085 0.5080 8.8612 0.5508 0.5477 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 0.7045 -0.4073 -0.3831 -0.4105 -0.7751 0.4437 0.4699 0.4336 -0.8967 0.4963 -0.8523 0.4286 0.4577 0.4685 -0.8766 0.4825 -0.8656 0.4383 0.4813 -0.8797 0.4311 0.4681 -0.8939 0.4530 0.4572 -0.8974 0.4915 0.4920 -0.8612 0.4492 0.4523 3.6620 1.0060 1.0304 0.9887 1.8685 0.7830 0.8065 0.7948 1.6767 0.7770 1.6890 0.7971 0.8054 0.7941 1.6864 0.7840 1.6973 0.7907 0.7900 1.6822 0.7956 0.8081 1.6757 0.8169 0.8105 1.6790 0.7887 0.7839 1.6963 0.8120 0.7902 3.6620 1.0060 1.0304 0.9887 1.8685 0.7830 0.8065 0.7948 1.6767 0.7770 1.6890 0.7971 0.8054 0.7941 1.6864 0.7840 1.6973 0.7907 0.7900 1.6822 0.7956 0.8081 1.6757 0.8169 0.8105 1.6790 0.7887 0.7839 1.6963 0.8120 0.7902 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8815 0.9769 0.9112 0.7742 0.7739 0.1359 0.1408 0.6499 0.1514 0.7914 0.2677 0.7085 0.5065 0.7985 0.7014 0.6410 0.1168 0.7876 0.6432 0.2117 0.7936 0.6299 0.1329 0.1716 0.6824 0.6919 0.2504 0.5725 0.5332 0.7166 0.7624 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013754693 -1010.464079185070 -8.78964 9.32944 0.53980 5.35557 -5.99546 -0.63989 -12.79138 12.38741 -0.40397 0.92953 2.36268 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2235,-.7238,1.1541;1.2984,.0222,2.3494;1.4152,-2.0727,1.427;-.0225,-.5142,.5727;2.2257,-.2323,.1774;3.1184,-.4381,.4681;-2.0669,1.2415,1.3236;2.0687,-1.4687,-2.8029;-2.4171,1.3652,.4113;-1.4399,1.9851,-.4305;-1.3504,1.0586,2.9028;-1.7722,.3671,3.4164;-2.5424,.4769,.0376;-.4431,.7513,2.7687;1.3481,-1.2138,-2.2243;1.749,-.8695,-1.3965;1.6139,2.401,-.0728;1.6067,2.7222,.8322;1.9284,1.4719,-.0114;-2.5039,-1.0341,-1.2766;-3.3071,-1.437,-1.6115;-1.8701,-1.7753,-1.1035;-.7876,.4939,-2.8298;-1.4968,-.0614,-2.4469;.0164,-.0537,-2.7569;-.7316,2.3385,-1.1289;.1857,2.3901,-.701;-.7083,1.6314,-1.8894;-.6586,-2.9639,-1.0499;.0597,-2.5361,-1.5426;-.3281,-2.9891,-.1465; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.4717448453 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 2.001e-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 0.018 sec Total time needed 0.039 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2235,-.7238,1.1541;1.2984,.0222,2.3494;1.4152,-2.0727,1.427;-.0225,-.5142,.5727;2.2257,-.2323,.1774;3.1184,-.4381,.4681;-2.0669,1.2415,1.3236;2.0687,-1.4687,-2.8029;-2.4171,1.3652,.4113;-1.4399,1.9851,-.4305;-1.3504,1.0586,2.9028;-1.7722,.3671,3.4164;-2.5424,.4769,.0376;-.4431,.7513,2.7687;1.3481,-1.2138,-2.2243;1.749,-.8695,-1.3965;1.6139,2.401,-.0728;1.6067,2.7222,.8322;1.9284,1.4719,-.0114;-2.5039,-1.0341,-1.2766;-3.3071,-1.437,-1.6115;-1.8701,-1.7753,-1.1035;-.7876,.4939,-2.8298;-1.4968,-.0614,-2.4469;.0164,-.0537,-2.7569;-.7316,2.3385,-1.1289;.1857,2.3901,-.701;-.7083,1.6314,-1.8894;-.6586,-2.9639,-1.0499;.0597,-2.5361,-1.5426;-.3281,-2.9891,-.1465; -1010.56269820 1117.47174485 -2128.03444304 -3628.12666036 1500.09221732 -2014.96878189 1004.40608369 2.00612961 61.000127833088 61.000127833088 122.000255666175 -64.257038433635 -5.532430462115 -69.789468895750 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 -681.4479 -681.3288 -681.1839 -531.3882 -531.0561 -530.8670 -530.6846 -530.6668 -530.5763 -530.4757 -530.4336 -530.4210 -191.7980 -35.3472 -34.0612 -33.9716 -31.9444 -31.0773 -30.9045 -30.7271 -30.6756 -30.4049 -30.2792 -30.1584 -30.0680 -17.4729 -17.3095 -17.0824 -17.0314 -16.7389 -16.6146 -16.4506 -16.3573 -16.2507 -16.1296 -15.7244 -14.9865 -14.8724 -13.8573 -13.5828 -13.1783 -13.0635 -12.8753 -12.7582 -12.5568 -12.4713 -12.3664 -12.0379 -11.9038 -11.7287 -11.6749 -11.2330 -11.1201 -10.8563 -10.6854 -10.5311 -10.3458 -10.3292 -10.2832 -10.2516 -10.1767 2.2716 3.1507 3.2544 3.7777 4.0718 4.5229 5.1683 5.9279 6.4560 6.8530 7.0637 7.5553 7.8045 8.0797 8.5714 8.7161 8.8360 9.2715 9.6935 9.9676 10.2516 10.8634 12.3533 13.4712 14.0891 15.6734 20.4459 20.9760 22.4214 23.0231 23.0526 23.1065 23.3534 23.6036 23.8711 24.2030 24.7010 24.9435 25.2871 25.5119 25.8801 26.0587 26.3205 26.4150 26.6529 27.1894 27.4356 27.7125 27.9153 28.4680 28.6463 28.7868 29.4127 29.6815 30.1782 30.7588 30.9337 31.1283 31.5251 31.7407 31.8367 32.1809 32.4643 32.6214 32.7199 32.9426 33.1796 33.4406 33.7581 34.0672 34.3913 35.0561 35.2055 35.6433 36.1016 36.3165 36.5475 36.9320 37.3605 37.6470 38.0035 38.2376 38.7985 38.9603 39.8028 40.1240 40.8950 42.0415 45.5902 46.1939 46.4718 46.6869 46.8624 47.0084 47.3809 47.6567 47.7325 47.8693 47.9004 47.9472 48.0553 48.1174 48.1882 48.2434 48.2775 48.3870 48.4555 48.6077 48.6455 48.7959 49.0216 49.3113 49.5174 49.6813 49.9851 50.2077 50.5221 50.7303 51.0076 52.0114 52.2271 52.8733 53.4255 53.6957 53.9486 54.2965 54.5472 55.3139 56.7430 56.9787 61.8504 66.3436 66.9910 67.2653 67.3733 68.0095 68.3907 68.6626 68.9887 69.6699 69.9279 71.4593 72.4643 72.8959 73.3961 73.4353 73.8971 74.4820 74.6433 74.8010 74.9249 77.8849 79.4235 83.7759 88.8102 89.1679 89.5772 270.6565 687.1836 689.4372 690.7390 691.9097 693.6372 694.9667 695.2864 695.4707 698.3842 891.1275 891.8508 900.4676 -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 0.704625 -0.407184 -0.382546 -0.410463 -0.775316 0.443858 0.469810 0.433654 -0.896702 0.496182 -0.852487 0.428711 0.457721 0.468349 -0.876949 0.482631 -0.865780 0.438319 0.481465 -0.879777 0.431213 0.467899 -0.894141 0.453115 0.457293 -0.897529 0.491533 0.492072 -0.860914 0.449184 0.452155 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 4.2954 9.4072 9.3825 9.4105 8.7753 0.5561 0.5302 0.5663 8.8967 0.5038 8.8525 0.5713 0.5423 0.5317 8.8769 0.5174 8.8658 0.5617 0.5185 8.8798 0.5688 0.5321 8.8941 0.5469 0.5427 8.8975 0.5085 0.5079 8.8609 0.5508 0.5478 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 0.7046 -0.4072 -0.3825 -0.4105 -0.7753 0.4439 0.4698 0.4337 -0.8967 0.4962 -0.8525 0.4287 0.4577 0.4683 -0.8769 0.4826 -0.8658 0.4383 0.4815 -0.8798 0.4312 0.4679 -0.8941 0.4531 0.4573 -0.8975 0.4915 0.4921 -0.8609 0.4492 0.4522 3.6618 1.0061 1.0310 0.9886 1.8685 0.7829 0.8065 0.7948 1.6765 0.7772 1.6887 0.7970 0.8054 0.7943 1.6863 0.7839 1.6970 0.7908 0.7899 1.6820 0.7956 0.8084 1.6756 0.8168 0.8105 1.6788 0.7886 0.7839 1.6966 0.8122 0.7902 3.6618 1.0061 1.0310 0.9886 1.8685 0.7829 0.8065 0.7948 1.6765 0.7772 1.6887 0.7970 0.8054 0.7943 1.6863 0.7839 1.6970 0.7908 0.7899 1.6820 0.7956 0.8084 1.6756 0.8168 0.8105 1.6788 0.7886 0.7839 1.6966 0.8122 0.7902 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8816 0.9780 0.9112 0.7734 0.7738 0.1365 0.1411 0.6499 0.1515 0.7914 0.2674 0.7087 0.5069 0.7985 0.7015 0.6403 0.1170 0.7876 0.6427 0.2119 0.7936 0.6298 0.1331 0.1718 0.6820 0.6917 0.2508 0.5722 0.5328 0.7163 0.7627 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013754813 -1010.464089143410 -8.78837 9.32566 0.53729 5.43418 -6.05997 -0.62579 -12.80452 12.41276 -0.39176 0.91311 2.32093 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2218,-.7332,1.1552;1.2899,.0124,2.3515;1.4237,-2.0794,1.4264;-.0254,-.5303,.5731;2.2217,-.234,.1799;3.1149,-.4422,.4673;-2.0639,1.2458,1.3261;2.0682,-1.462,-2.8025;-2.4145,1.3618,.4132;-1.4408,1.9844,-.4313;-1.3414,1.0828,2.9018;-1.7704,.404,3.4264;-2.536,.4716,.0432;-.4377,.7631,2.7727;1.3474,-1.2084,-2.2237;1.7474,-.8642,-1.3953;1.6079,2.3975,-.0677;1.5984,2.718,.8376;1.9225,1.4684,-.0061;-2.4997,-1.0389,-1.2774;-3.3037,-1.4397,-1.6128;-1.8662,-1.782,-1.1114;-.7895,.4959,-2.83;-1.4971,-.0612,-2.4465;.0157,-.05,-2.757;-.7344,2.34,-1.13;.1828,2.3912,-.7018;-.7109,1.6331,-1.891;-.655,-2.972,-1.0627;.0636,-2.5379,-1.5496;-.3281,-3.0012,-.1582; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.2361032683 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 2.002e-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 0.039 sec Total time needed 0.060 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2218,-.7332,1.1552;1.2899,.0124,2.3515;1.4237,-2.0794,1.4264;-.0254,-.5303,.5731;2.2217,-.234,.1799;3.1149,-.4422,.4673;-2.0639,1.2458,1.3261;2.0682,-1.462,-2.8025;-2.4145,1.3618,.4132;-1.4408,1.9844,-.4313;-1.3414,1.0828,2.9018;-1.7704,.404,3.4264;-2.536,.4716,.0432;-.4377,.7631,2.7727;1.3474,-1.2084,-2.2237;1.7474,-.8642,-1.3953;1.6079,2.3975,-.0677;1.5984,2.718,.8376;1.9225,1.4684,-.0061;-2.4997,-1.0389,-1.2774;-3.3037,-1.4397,-1.6128;-1.8662,-1.782,-1.1114;-.7895,.4959,-2.83;-1.4971,-.0612,-2.4465;.0157,-.05,-2.757;-.7344,2.34,-1.13;.1828,2.3912,-.7018;-.7109,1.6331,-1.891;-.655,-2.972,-1.0627;.0636,-2.5379,-1.5496;-.3281,-3.0012,-.1582; -1010.56262648 1117.23610327 -2127.79872974 -3627.66190263 1499.86317289 -2014.97306688 1004.41044040 2.00612517 61.000138540235 61.000138540235 122.000277080471 -64.257612903575 -5.532501252074 -69.790114155649 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 -681.4435 -681.3182 -681.1825 -531.3866 -531.0542 -530.8647 -530.6789 -530.6651 -530.5839 -530.4761 -530.4276 -530.4222 -191.7921 -35.3432 -34.0517 -33.9758 -31.9452 -31.0767 -30.9030 -30.7237 -30.6817 -30.4052 -30.2772 -30.1573 -30.0661 -17.4700 -17.3060 -17.0810 -17.0335 -16.7386 -16.6057 -16.4523 -16.3623 -16.2536 -16.1266 -15.7208 -14.9843 -14.8692 -13.8557 -13.5853 -13.1772 -13.0607 -12.8753 -12.7581 -12.5561 -12.4675 -12.3636 -12.0378 -11.9025 -11.7282 -11.6688 -11.2287 -11.1174 -10.8555 -10.6830 -10.5256 -10.3487 -10.3297 -10.2811 -10.2517 -10.1752 2.2727 3.1463 3.2585 3.7834 4.0738 4.5164 5.1698 5.9268 6.4569 6.8569 7.0666 7.5635 7.8070 8.0880 8.5721 8.7197 8.8376 9.2714 9.6923 9.9730 10.2543 10.8666 12.3462 13.4698 14.1065 15.6733 20.4451 20.9674 22.4214 23.0263 23.0582 23.0910 23.3508 23.6028 23.8776 24.2159 24.6965 24.9512 25.2838 25.5111 25.8804 26.0617 26.3177 26.4213 26.6394 27.1863 27.4450 27.7104 27.9145 28.4712 28.6424 28.7813 29.4182 29.6870 30.1906 30.7458 30.9325 31.1318 31.5313 31.7361 31.8417 32.1915 32.4689 32.6233 32.7225 32.9557 33.1773 33.4363 33.7652 34.0685 34.3984 35.0666 35.2174 35.6128 36.1001 36.3299 36.5681 36.9327 37.3422 37.6439 37.9879 38.2506 38.7969 38.9582 39.7605 40.1234 40.8899 42.0396 45.5921 46.1998 46.4829 46.6842 46.8615 47.0123 47.3843 47.6617 47.7361 47.8715 47.8992 47.9462 48.0559 48.1112 48.1910 48.2458 48.2808 48.3913 48.4566 48.6094 48.6439 48.8023 49.0161 49.3199 49.5256 49.6828 49.9947 50.1987 50.5068 50.7175 51.0051 52.0048 52.2243 52.8723 53.4247 53.6891 53.9526 54.2895 54.5399 55.3113 56.7286 56.9790 61.8458 66.3518 66.9977 67.2729 67.4130 68.0275 68.3949 68.6659 68.9922 69.6866 69.9446 71.4488 72.4690 72.9012 73.4009 73.4516 73.9083 74.4963 74.6655 74.8281 74.9493 77.9094 79.4393 83.7821 88.7971 89.1837 89.5996 270.6707 687.1859 689.4270 690.7379 691.9222 693.6518 694.9749 695.2972 695.4826 698.3837 891.1292 891.8624 900.4631 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 0.704653 -0.407287 -0.381513 -0.410566 -0.775376 0.443877 0.469850 0.433602 -0.896873 0.496031 -0.852647 0.428748 0.457870 0.468143 -0.876964 0.482621 -0.866174 0.438296 0.481658 -0.879628 0.431032 0.467731 -0.894211 0.453137 0.457313 -0.897474 0.491502 0.492094 -0.860689 0.449259 0.451987 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 4.2953 9.4073 9.3815 9.4106 8.7754 0.5561 0.5302 0.5664 8.8969 0.5040 8.8526 0.5713 0.5421 0.5319 8.8770 0.5174 8.8662 0.5617 0.5183 8.8796 0.5690 0.5323 8.8942 0.5469 0.5427 8.8975 0.5085 0.5079 8.8607 0.5507 0.5480 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 0.7047 -0.4073 -0.3815 -0.4106 -0.7754 0.4439 0.4698 0.4336 -0.8969 0.4960 -0.8526 0.4287 0.4579 0.4681 -0.8770 0.4826 -0.8662 0.4383 0.4817 -0.8796 0.4310 0.4677 -0.8942 0.4531 0.4573 -0.8975 0.4915 0.4921 -0.8607 0.4493 0.4520 3.6614 1.0060 1.0321 0.9884 1.8685 0.7829 0.8065 0.7948 1.6761 0.7774 1.6885 0.7969 0.8051 0.7946 1.6863 0.7840 1.6965 0.7908 0.7897 1.6819 0.7957 0.8085 1.6756 0.8168 0.8105 1.6789 0.7886 0.7838 1.6968 0.8121 0.7900 3.6614 1.0060 1.0321 0.9884 1.8685 0.7829 0.8065 0.7948 1.6761 0.7774 1.6885 0.7969 0.8051 0.7946 1.6863 0.7840 1.6965 0.7908 0.7897 1.6819 0.7957 0.8085 1.6756 0.8168 0.8105 1.6789 0.7886 0.7838 1.6968 0.8121 0.7900 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8809 0.9799 0.9113 0.7728 0.7738 0.1370 0.1413 0.6494 0.1519 0.7914 0.2672 0.7090 0.5074 0.7985 0.7014 0.6399 0.1172 0.7877 0.6423 0.2118 0.7938 0.6301 0.1335 0.1718 0.6817 0.6915 0.2511 0.5723 0.5325 0.7161 0.7633 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013749312 -1010.464092370894 -8.78333 9.31648 0.53315 5.53021 -6.14227 -0.61206 -12.80209 12.42278 -0.37931 0.89596 2.27735 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;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2218,-.7332,1.1552;1.2899,.0124,2.3515;1.4237,-2.0794,1.4264;-.0254,-.5303,.5731;2.2217,-.234,.1799;3.1149,-.4422,.4673;-2.0639,1.2458,1.3261;2.0682,-1.462,-2.8025;-2.4145,1.3618,.4132;-1.4408,1.9844,-.4313;-1.3414,1.0828,2.9018;-1.7704,.404,3.4264;-2.536,.4716,.0432;-.4377,.7631,2.7727;1.3474,-1.2084,-2.2237;1.7474,-.8642,-1.3953;1.6079,2.3975,-.0677;1.5984,2.718,.8376;1.9225,1.4684,-.0061;-2.4997,-1.0389,-1.2774;-3.3037,-1.4397,-1.6128;-1.8662,-1.782,-1.1114;-.7895,.4959,-2.83;-1.4971,-.0612,-2.4465;.0157,-.05,-2.757;-.7344,2.34,-1.13;.1828,2.3912,-.7018;-.7109,1.6331,-1.891;-.655,-2.972,-1.0627;.0636,-2.5379,-1.5496;-.3281,-3.0012,-.1582; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1117.2361032683 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 2.002e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:1.2218,-.7332,1.1552;1.2899,.0124,2.3515;1.4237,-2.0794,1.4264;-.0254,-.5303,.5731;2.2217,-.234,.1799;3.1149,-.4422,.4673;-2.0639,1.2458,1.3261;2.0682,-1.462,-2.8025;-2.4145,1.3618,.4132;-1.4408,1.9844,-.4313;-1.3414,1.0828,2.9018;-1.7704,.404,3.4264;-2.536,.4716,.0432;-.4377,.7631,2.7727;1.3474,-1.2084,-2.2237;1.7474,-.8642,-1.3953;1.6079,2.3975,-.0677;1.5984,2.718,.8376;1.9225,1.4684,-.0061;-2.4997,-1.0389,-1.2774;-3.3037,-1.4397,-1.6128;-1.8662,-1.782,-1.1114;-.7895,.4959,-2.83;-1.4971,-.0612,-2.4465;.0157,-.05,-2.757;-.7344,2.34,-1.13;.1828,2.3912,-.7018;-.7109,1.6331,-1.891;-.655,-2.972,-1.0627;.0636,-2.5379,-1.5496;-.3281,-3.0012,-.1582; -1010.56262395 1117.23610327 -2127.79872722 -3627.66171669 1499.86298947 -2014.97290552 1004.41028157 2.00612533 61.000138538349 61.000138538349 122.000277076699 -64.257608237356 -5.532501045908 -69.790109283265 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 -681.4441 -681.3165 -681.1838 -531.3860 -531.0545 -530.8652 -530.6774 -530.6656 -530.5819 -530.4764 -530.4288 -530.4218 -191.7922 -35.3432 -34.0515 -33.9761 -31.9451 -31.0767 -30.9031 -30.7234 -30.6813 -30.4052 -30.2772 -30.1575 -30.0661 -17.4699 -17.3060 -17.0809 -17.0335 -16.7388 -16.6053 -16.4519 -16.3623 -16.2536 -16.1265 -15.7210 -14.9844 -14.8691 -13.8557 -13.5855 -13.1771 -13.0606 -12.8752 -12.7580 -12.5560 -12.4674 -12.3636 -12.0377 -11.9024 -11.7283 -11.6686 -11.2288 -11.1176 -10.8555 -10.6831 -10.5251 -10.3484 -10.3297 -10.2814 -10.2518 -10.1750 2.2727 3.1463 3.2585 3.7835 4.0737 4.5164 5.1699 5.9268 6.4570 6.8569 7.0666 7.5634 7.8070 8.0880 8.5721 8.7196 8.8376 9.2714 9.6923 9.9731 10.2543 10.8666 12.3461 13.4697 14.1064 15.6733 20.4452 20.9674 22.4215 23.0263 23.0582 23.0911 23.3509 23.6028 23.8776 24.2159 24.6965 24.9512 25.2840 25.5111 25.8803 26.0617 26.3178 26.4213 26.6395 27.1864 27.4450 27.7104 27.9145 28.4712 28.6424 28.7813 29.4182 29.6870 30.1908 30.7459 30.9326 31.1318 31.5313 31.7363 31.8417 32.1916 32.4688 32.6234 32.7225 32.9556 33.1774 33.4363 33.7652 34.0685 34.3984 35.0667 35.2173 35.6128 36.1002 36.3298 36.5681 36.9326 37.3422 37.6439 37.9879 38.2507 38.7969 38.9584 39.7604 40.1233 40.8898 42.0396 45.5920 46.1997 46.4829 46.6843 46.8616 47.0124 47.3842 47.6616 47.7363 47.8715 47.8992 47.9463 48.0560 48.1114 48.1911 48.2459 48.2807 48.3912 48.4567 48.6095 48.6440 48.8023 49.0163 49.3199 49.5255 49.6828 49.9947 50.1987 50.5068 50.7177 51.0052 52.0049 52.2242 52.8722 53.4247 53.6892 53.9526 54.2895 54.5401 55.3115 56.7285 56.9790 61.8457 66.3518 66.9979 67.2729 67.4132 68.0275 68.3949 68.6660 68.9922 69.6865 69.9447 71.4488 72.4690 72.9013 73.4010 73.4520 73.9083 74.4962 74.6655 74.8280 74.9495 77.9095 79.4393 83.7820 88.7970 89.1835 89.5997 270.6706 687.1863 689.4271 690.7386 691.9224 693.6521 694.9747 695.2973 695.4822 698.3839 891.1296 891.8616 900.4633 -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 0.704656 -0.407293 -0.381524 -0.410550 -0.775383 0.443879 0.469853 0.433603 -0.896893 0.496032 -0.852619 0.428737 0.457875 0.468132 -0.876968 0.482624 -0.866181 0.438299 0.481660 -0.879606 0.431023 0.467724 -0.894217 0.453137 0.457314 -0.897464 0.491501 0.492093 -0.860684 0.449256 0.451985 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 4.2953 9.4073 9.3815 9.4105 8.7754 0.5561 0.5301 0.5664 8.8969 0.5040 8.8526 0.5713 0.5421 0.5319 8.8770 0.5174 8.8662 0.5617 0.5183 8.8796 0.5690 0.5323 8.8942 0.5469 0.5427 8.8975 0.5085 0.5079 8.8607 0.5507 0.5480 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 0.7047 -0.4073 -0.3815 -0.4105 -0.7754 0.4439 0.4699 0.4336 -0.8969 0.4960 -0.8526 0.4287 0.4579 0.4681 -0.8770 0.4826 -0.8662 0.4383 0.4817 -0.8796 0.4310 0.4677 -0.8942 0.4531 0.4573 -0.8975 0.4915 0.4921 -0.8607 0.4493 0.4520 3.6614 1.0060 1.0320 0.9884 1.8685 0.7829 0.8065 0.7948 1.6761 0.7774 1.6886 0.7969 0.8051 0.7946 1.6863 0.7840 1.6965 0.7908 0.7897 1.6820 0.7957 0.8085 1.6756 0.8168 0.8105 1.6789 0.7886 0.7838 1.6968 0.8121 0.7900 3.6614 1.0060 1.0320 0.9884 1.8685 0.7829 0.8065 0.7948 1.6761 0.7774 1.6886 0.7969 0.8051 0.7946 1.6863 0.7840 1.6965 0.7908 0.7897 1.6820 0.7957 0.8085 1.6756 0.8168 0.8105 1.6789 0.7886 0.7838 1.6968 0.8121 0.7900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8809 0.9799 0.9113 0.7728 0.7738 0.1370 0.1413 0.6494 0.1519 0.7914 0.2672 0.7090 0.5074 0.7985 0.7014 0.6399 0.1172 0.7877 0.6423 0.2118 0.7938 0.6301 0.1335 0.1718 0.6817 0.6915 0.2511 0.5723 0.5325 0.7161 0.7633 0 1 0 2 0 3 0 4 4 5 4 15 4 18 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 14 15 14 24 16 17 16 18 16 26 19 20 19 21 19 23 21 28 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013749312 -1010.464089845623 -8.78333 9.31644 0.53311 5.53021 -6.14224 -0.61203 -12.80209 12.42277 -0.37932 0.89592 2.27724