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:.4981,-1.5952,.8787;.5561,-.1943,.8457;.9486,-2.1006,-.3719;1.3042,-2.095,1.8818;-.91,-1.9601,1.0761;-.9841,-2.8793,1.3417;-2.598,.9895,1.3638;2.6257,-1.5612,-.7851;-2.8732,1.3445,.4843;-1.8974,2.1462,-.1721;-2.0419,.0666,2.6989;-1.295,.4597,3.154;-2.9537,.5548,-.0787;-1.6777,-.7253,2.2661;3.4132,-1.002,-.8673;3.7521,-.948,.0248;1.1533,2.6299,.3275;1.6728,2.2701,-.4209;1.1246,1.8979,.954;-2.2667,-.9673,-1.0337;-1.7957,-1.4339,-.3067;-2.7924,-1.6262,-1.4933;-.5243,.8124,-2.4153;.4327,.7119,-2.2728;-.9678,.0265,-2.0501;-1.1624,2.6182,-.7705;-.2863,2.7152,-.2571;-.9438,1.9437,-1.5227;2.2386,1.1987,-1.7639;2.7649,1.5427,-2.4895;2.7195,.402,-1.4243; 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 1104.1601774573 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 1.970e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;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:.4981,-1.5952,.8787;.5561,-.1943,.8457;.9486,-2.1006,-.3719;1.3042,-2.095,1.8818;-.91,-1.9601,1.0761;-.9841,-2.8793,1.3417;-2.598,.9895,1.3638;2.6257,-1.5612,-.7851;-2.8732,1.3445,.4843;-1.8974,2.1462,-.1721;-2.0419,.0666,2.6989;-1.295,.4597,3.154;-2.9537,.5548,-.0787;-1.6777,-.7253,2.2661;3.4132,-1.002,-.8673;3.7521,-.948,.0248;1.1533,2.6299,.3275;1.6728,2.2701,-.4209;1.1246,1.8979,.954;-2.2667,-.9673,-1.0337;-1.7957,-1.4339,-.3067;-2.7924,-1.6262,-1.4933;-.5243,.8124,-2.4153;.4327,.7119,-2.2728;-.9678,.0265,-2.0501;-1.1624,2.6182,-.7705;-.2863,2.7152,-.2571;-.9438,1.9437,-1.5227;2.2386,1.1987,-1.7639;2.7649,1.5427,-2.4895;2.7195,.402,-1.4243; -1010.55930206 1104.16017746 -2114.71947952 -3601.17328114 1486.45380162 -2014.99111458 1004.43181252 2.00610045 61.000097370081 61.000097370081 122.000194740162 -64.260281635673 -5.532896151464 -69.793177787138 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 -681.4930 -681.4460 -681.1202 -531.5667 -530.9474 -530.9362 -530.8406 -530.7504 -530.6702 -530.5573 -530.5073 -530.4871 -191.8051 -35.3576 -34.1249 -33.9576 -32.1325 -31.1168 -30.9832 -30.7941 -30.7326 -30.5851 -30.4184 -30.2894 -30.0427 -17.5593 -17.3617 -17.1300 -16.9716 -16.9115 -16.6808 -16.5376 -16.5191 -16.4004 -16.2753 -15.7102 -14.9778 -14.8935 -13.9288 -13.7321 -13.4072 -13.1071 -12.8597 -12.8075 -12.6514 -12.5454 -12.3994 -12.2217 -12.0654 -11.7787 -11.7423 -11.2240 -11.0404 -10.8165 -10.7545 -10.6397 -10.5504 -10.4728 -10.4658 -10.2180 -10.1782 2.2089 2.9284 3.4432 3.7252 4.1596 4.5347 5.0393 5.6348 6.5659 6.7757 7.2374 7.4276 7.6641 7.9280 8.4700 8.5347 8.7488 9.0651 9.3945 9.8566 10.0795 11.1890 12.6422 13.1490 13.7237 15.3558 19.8072 20.9621 22.3514 22.5956 22.8586 23.2290 23.4677 23.7581 23.8678 24.2706 24.5182 24.6979 24.9152 25.4056 25.6719 25.8557 26.2874 26.3696 26.7526 27.1841 27.6073 27.6833 27.9642 28.6136 28.8283 28.8914 29.3284 29.7868 30.0877 30.6803 31.0309 31.0739 31.3033 31.4927 31.7484 32.0867 32.2508 32.6689 32.7170 32.9757 33.1843 33.3602 33.7593 34.0589 34.4154 34.6399 34.7622 35.3996 35.4538 36.1526 36.2448 36.6833 36.9305 37.3284 37.5962 37.8016 38.2067 39.0549 39.7935 39.9759 40.9496 41.6176 46.0112 46.1770 46.3077 46.6717 46.6802 46.7732 47.4398 47.5650 47.6431 47.7368 47.8060 47.8521 47.9369 48.0728 48.0954 48.1802 48.2520 48.3968 48.4144 48.4856 48.5341 48.7179 49.2005 49.3577 49.4426 49.6839 49.8221 49.8713 50.4397 50.9361 51.2003 51.3887 51.8566 52.3681 52.8708 53.2198 53.5651 53.7663 54.2826 54.4478 55.9457 57.8238 62.6229 66.0674 66.5497 67.2057 67.4552 67.4923 67.8447 68.4162 68.6996 69.2621 69.6314 71.2466 72.2310 72.5788 72.8811 73.4388 73.7270 74.0005 74.5360 74.9167 75.5076 77.2445 78.8366 83.7462 88.0566 88.8832 89.3957 270.8921 687.2704 688.9659 691.6314 691.7570 693.4315 694.2083 694.8783 695.3839 697.8722 890.2873 891.5907 899.7776 -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 0.697628 -0.413264 -0.418832 -0.373100 -0.766477 0.443871 0.467039 0.479365 -0.897867 0.497500 -0.857502 0.428313 0.452585 0.468845 -0.857367 0.439659 -0.866607 0.461673 0.445630 -0.881983 0.481802 0.432729 -0.885426 0.458062 0.462363 -0.890988 0.485646 0.484421 -0.884501 0.435190 0.471591 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 4.3024 9.4133 9.4188 9.3731 8.7665 0.5561 0.5330 0.5206 8.8979 0.5025 8.8575 0.5717 0.5474 0.5312 8.8574 0.5603 8.8666 0.5383 0.5544 8.8820 0.5182 0.5673 8.8854 0.5419 0.5376 8.8910 0.5144 0.5156 8.8845 0.5648 0.5284 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 0.6976 -0.4133 -0.4188 -0.3731 -0.7665 0.4439 0.4670 0.4794 -0.8979 0.4975 -0.8575 0.4283 0.4526 0.4688 -0.8574 0.4397 -0.8666 0.4617 0.4456 -0.8820 0.4818 0.4327 -0.8854 0.4581 0.4624 -0.8910 0.4856 0.4844 -0.8845 0.4352 0.4716 3.6680 0.9859 0.9882 1.0421 1.8747 0.7833 0.8097 0.7860 1.6731 0.7746 1.6888 0.7987 0.8112 0.7970 1.7011 0.7885 1.7031 0.8072 0.8006 1.6776 0.7864 0.7959 1.6837 0.8076 0.8030 1.6890 0.7937 0.7929 1.6810 0.7923 0.8041 3.6680 0.9859 0.9882 1.0421 1.8747 0.7833 0.8097 0.7860 1.6731 0.7746 1.6888 0.7987 0.8112 0.7970 1.7011 0.7885 1.7031 0.8072 0.8006 1.6776 0.7864 0.7959 1.6837 0.8076 0.8030 1.6890 0.7937 0.7929 1.6810 0.7923 0.8041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8968 0.8413 1.0085 0.8069 0.1017 0.7739 0.1063 0.1450 0.6451 0.1639 0.6805 0.2683 0.7052 0.5048 0.7969 0.6834 0.1042 0.7884 0.1780 0.6801 0.7577 0.2237 0.1256 0.6328 0.7930 0.1034 0.6981 0.6951 0.2432 0.1045 0.5682 0.5479 0.7903 0.6231 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013510678 -1010.460630036197 -6.40347 6.68082 0.27736 12.49914 -12.99538 -0.49625 -7.60216 7.13659 -0.46557 0.73481 1.86774 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:.4948,-1.59,.8809;.548,-.188,.8482;.9524,-2.0911,-.368;1.3017,-2.0859,1.8867;-.9138,-1.957,1.0774;-.9901,-2.8774,1.3411;-2.6061,.987,1.3665;2.6245,-1.5665,-.7805;-2.8734,1.3431,.4841;-1.8829,2.1338,-.1623;-2.0394,.0644,2.7021;-1.2903,.4564,3.1548;-2.9541,.5528,-.078;-1.6767,-.7264,2.2653;3.4096,-1.0029,-.8747;3.7617,-.9426,.0165;1.154,2.6246,.3298;1.675,2.2652,-.4177;1.1221,1.8888,.9508;-2.266,-.9685,-1.0372;-1.8029,-1.4362,-.3056;-2.7888,-1.6251,-1.501;-.5259,.8122,-2.4177;.4304,.7116,-2.2702;-.9699,.0277,-2.0505;-1.1624,2.6152,-.7703;-.2825,2.7246,-.2667;-.9426,1.9433,-1.5245;2.2369,1.1982,-1.7709;2.7704,1.5429,-2.4898;2.7203,.4082,-1.4165; 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 1104.4245418346 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 1.979e-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:.4948,-1.59,.8809;.548,-.188,.8482;.9524,-2.0911,-.368;1.3017,-2.0859,1.8867;-.9138,-1.957,1.0774;-.9901,-2.8774,1.3411;-2.6061,.987,1.3665;2.6245,-1.5665,-.7805;-2.8734,1.3431,.4841;-1.8829,2.1338,-.1623;-2.0394,.0644,2.7021;-1.2903,.4564,3.1548;-2.9541,.5528,-.078;-1.6767,-.7264,2.2653;3.4096,-1.0029,-.8747;3.7617,-.9426,.0165;1.154,2.6246,.3298;1.675,2.2652,-.4177;1.1221,1.8888,.9508;-2.266,-.9685,-1.0372;-1.8029,-1.4362,-.3056;-2.7888,-1.6251,-1.501;-.5259,.8122,-2.4177;.4304,.7116,-2.2702;-.9699,.0277,-2.0505;-1.1624,2.6152,-.7703;-.2825,2.7246,-.2667;-.9426,1.9433,-1.5245;2.2369,1.1982,-1.7709;2.7704,1.5429,-2.4898;2.7203,.4082,-1.4165; -1010.55951847 1104.42454183 -2114.98406031 -3601.70427213 1486.72021183 -2014.97777009 1004.41825162 2.00611425 61.000119469627 61.000119469627 122.000238939254 -64.258359068042 -5.532803974054 -69.791163042096 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 -681.4970 -681.4677 -681.1231 -531.5657 -530.9373 -530.9325 -530.8328 -530.7644 -530.6632 -530.5665 -530.5287 -530.4734 -191.8246 -35.3659 -34.1341 -33.9635 -32.1340 -31.0981 -30.9893 -30.7848 -30.7262 -30.5677 -30.4070 -30.2919 -30.0439 -17.5575 -17.3737 -17.1304 -16.9773 -16.9001 -16.6692 -16.5276 -16.5057 -16.3901 -16.2640 -15.7200 -14.9796 -14.8994 -13.9216 -13.7257 -13.4081 -13.1084 -12.8601 -12.8050 -12.6637 -12.5465 -12.3962 -12.2257 -12.0615 -11.7820 -11.7463 -11.2320 -11.0497 -10.8028 -10.7606 -10.6301 -10.5435 -10.4837 -10.4591 -10.2205 -10.1792 2.2106 2.9265 3.4528 3.7076 4.1453 4.5449 5.0575 5.6375 6.5565 6.7771 7.2430 7.4251 7.6726 7.9179 8.4637 8.5295 8.7391 9.0609 9.3897 9.8456 10.0654 11.1562 12.6076 13.1450 13.6999 15.3254 19.8068 20.9626 22.3716 22.5944 22.8591 23.2377 23.4733 23.7578 23.8401 24.2715 24.5290 24.6982 24.9140 25.4072 25.6611 25.8389 26.2890 26.3648 26.7532 27.1711 27.6024 27.7052 27.9715 28.6127 28.8258 28.8894 29.3281 29.7779 30.0856 30.6886 31.0367 31.0977 31.3182 31.4762 31.7217 32.0260 32.2497 32.6588 32.7532 33.0048 33.1709 33.3393 33.7662 34.0505 34.4054 34.6554 34.7508 35.3867 35.4495 36.1454 36.2434 36.6781 36.9165 37.3396 37.6109 37.8171 38.2436 39.0964 39.7728 39.9709 40.9860 41.6393 45.9753 46.1797 46.3092 46.6747 46.6982 46.7744 47.4423 47.5513 47.6531 47.7331 47.8210 47.8547 47.9464 48.0776 48.0913 48.1785 48.2582 48.4053 48.4227 48.4900 48.5505 48.7252 49.2030 49.3520 49.4513 49.7038 49.7891 49.8585 50.4303 50.9084 51.2123 51.3823 51.8495 52.3599 52.8509 53.2050 53.5737 53.7453 54.3057 54.4355 55.9297 57.7815 62.6003 66.0503 66.5375 67.1707 67.4520 67.5112 67.7743 68.4066 68.6400 69.2658 69.6485 71.2081 72.2720 72.6049 72.8772 73.3920 73.7314 73.9111 74.5188 74.8127 75.4910 77.1713 78.8428 83.7194 88.0074 88.8824 89.3757 270.8502 687.2613 688.9481 691.6582 691.7476 693.4251 694.1848 694.8773 695.3649 697.8838 890.2864 891.5638 899.7283 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 0.699336 -0.413758 -0.417849 -0.373610 -0.766759 0.443869 0.467036 0.479920 -0.896757 0.496671 -0.858099 0.428292 0.452454 0.468952 -0.857003 0.438648 -0.867269 0.460636 0.445780 -0.881589 0.481163 0.432864 -0.885521 0.458498 0.462311 -0.890474 0.485963 0.484383 -0.884554 0.435328 0.471143 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 4.3007 9.4138 9.4178 9.3736 8.7668 0.5561 0.5330 0.5201 8.8968 0.5033 8.8581 0.5717 0.5475 0.5310 8.8570 0.5614 8.8673 0.5394 0.5542 8.8816 0.5188 0.5671 8.8855 0.5415 0.5377 8.8905 0.5140 0.5156 8.8846 0.5647 0.5289 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 0.6993 -0.4138 -0.4178 -0.3736 -0.7668 0.4439 0.4670 0.4799 -0.8968 0.4967 -0.8581 0.4283 0.4525 0.4690 -0.8570 0.4386 -0.8673 0.4606 0.4458 -0.8816 0.4812 0.4329 -0.8855 0.4585 0.4623 -0.8905 0.4860 0.4844 -0.8846 0.4353 0.4711 3.6654 0.9853 0.9898 1.0414 1.8745 0.7833 0.8096 0.7855 1.6744 0.7751 1.6880 0.7988 0.8112 0.7969 1.7015 0.7893 1.7022 0.8082 0.8010 1.6780 0.7870 0.7958 1.6840 0.8071 0.8031 1.6894 0.7936 0.7930 1.6808 0.7923 0.8045 3.6654 0.9853 0.9898 1.0414 1.8745 0.7833 0.8096 0.7855 1.6744 0.7751 1.6880 0.7988 0.8112 0.7969 1.7015 0.7893 1.7022 0.8082 0.8010 1.6780 0.7870 0.7958 1.6840 0.8071 0.8031 1.6894 0.7936 0.7930 1.6808 0.7923 0.8045 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8948 0.8421 1.0079 0.8059 0.1022 0.7738 0.1069 0.1451 0.6456 0.1633 0.6794 0.2690 0.7056 0.5046 0.7969 0.6828 0.1038 0.7892 0.1786 0.6809 0.7568 0.2226 0.1258 0.6334 0.7929 0.1036 0.6978 0.6950 0.2439 0.1044 0.5694 0.5475 0.7902 0.6228 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013519202 -1010.460719547220 -6.36320 6.65596 0.29276 12.43597 -12.94938 -0.51341 -7.61583 7.15731 -0.45852 0.74802 1.90132 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:.491,-1.5841,.8842;.5382,-.181,.85;.9554,-2.0836,-.3618;1.2975,-2.075,1.8935;-.9179,-1.9544,1.0782;-.9962,-2.8754,1.3407;-2.5989,.9864,1.3674;2.6207,-1.5657,-.7744;-2.8711,1.3415,.4858;-1.8892,2.1366,-.1684;-2.038,.0604,2.7065;-1.2866,.4517,3.1564;-2.9533,.5508,-.0754;-1.6763,-.729,2.2656;3.4074,-1.0037,-.8786;3.7698,-.9389,.0105;1.1574,2.6221,.3321;1.6769,2.2636,-.4168;1.1232,1.8817,.9473;-2.2666,-.969,-1.0403;-1.8036,-1.4382,-.3097;-2.7846,-1.6245,-1.5098;-.5257,.8125,-2.4191;.4305,.7107,-2.2707;-.97,.0288,-2.0506;-1.16,2.6135,-.7693;-.2845,2.7146,-.2586;-.941,1.9423,-1.5247;2.2389,1.1982,-1.7723;2.77,1.5453,-2.4913;2.7207,.404,-1.4247; 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 1104.6848706036 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 1.981e-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:.491,-1.5841,.8842;.5382,-.181,.85;.9554,-2.0836,-.3618;1.2975,-2.075,1.8935;-.9179,-1.9544,1.0782;-.9962,-2.8754,1.3407;-2.5989,.9864,1.3674;2.6207,-1.5657,-.7744;-2.8711,1.3415,.4858;-1.8892,2.1366,-.1684;-2.038,.0604,2.7065;-1.2866,.4517,3.1564;-2.9533,.5508,-.0754;-1.6763,-.729,2.2656;3.4074,-1.0037,-.8786;3.7698,-.9389,.0105;1.1574,2.6221,.3321;1.6769,2.2636,-.4168;1.1232,1.8817,.9473;-2.2666,-.969,-1.0403;-1.8036,-1.4382,-.3097;-2.7846,-1.6245,-1.5098;-.5257,.8125,-2.4191;.4305,.7107,-2.2707;-.97,.0288,-2.0506;-1.16,2.6135,-.7693;-.2845,2.7146,-.2586;-.941,1.9423,-1.5247;2.2389,1.1982,-1.7723;2.77,1.5453,-2.4913;2.7207,.404,-1.4247; -1010.55967105 1104.68487060 -2115.24454165 -3602.21344108 1486.96889942 -2014.97027054 1004.41059949 2.00612207 61.000128429110 61.000128429110 122.000256858220 -64.257320231162 -5.532780367856 -69.790100599018 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 -681.5060 -681.4980 -681.1281 -531.5693 -530.9431 -530.9216 -530.8181 -530.7682 -530.6719 -530.5709 -530.5442 -530.4611 -191.8445 -35.3794 -34.1509 -33.9728 -32.1400 -31.0872 -30.9956 -30.7743 -30.7246 -30.5578 -30.4004 -30.2954 -30.0448 -17.5600 -17.3908 -17.1397 -16.9885 -16.8958 -16.6684 -16.5228 -16.4894 -16.3815 -16.2588 -15.7325 -14.9879 -14.9088 -13.9161 -13.7290 -13.4068 -13.1151 -12.8578 -12.8068 -12.6727 -12.5519 -12.3982 -12.2306 -12.0615 -11.7909 -11.7541 -11.2446 -11.0577 -10.7956 -10.7677 -10.6244 -10.5401 -10.4766 -10.4633 -10.2296 -10.1778 2.2104 2.9250 3.4585 3.7003 4.1361 4.5580 5.0602 5.6293 6.5505 6.7798 7.2569 7.4252 7.6695 7.9064 8.4657 8.5180 8.7337 9.0698 9.3907 9.8537 10.0711 11.1347 12.5782 13.1400 13.6772 15.3013 19.8209 20.9576 22.3646 22.5892 22.8638 23.2419 23.4644 23.7494 23.8616 24.2672 24.5256 24.6890 24.9238 25.4113 25.6429 25.8252 26.2910 26.3613 26.7555 27.1737 27.5992 27.7089 27.9758 28.6092 28.8231 28.8849 29.3397 29.7601 30.0730 30.6919 31.0390 31.1071 31.3173 31.4671 31.7032 32.0027 32.2363 32.6709 32.7573 32.9970 33.1630 33.3354 33.7656 34.0391 34.4007 34.6454 34.7467 35.4001 35.4655 36.1467 36.2505 36.6836 36.9331 37.3514 37.6049 37.8028 38.2595 39.1352 39.7684 39.9786 41.0159 41.6425 45.9473 46.1800 46.3000 46.6729 46.7015 46.7633 47.4416 47.5560 47.6598 47.7318 47.8263 47.8549 47.9481 48.0788 48.1133 48.1777 48.2698 48.4040 48.4270 48.4930 48.5631 48.7273 49.1931 49.3471 49.4386 49.6914 49.7645 49.8489 50.3928 50.9053 51.2034 51.3730 51.8474 52.3500 52.8505 53.2038 53.5794 53.7515 54.3072 54.4470 55.9182 57.7564 62.5698 66.0430 66.5418 67.1388 67.4530 67.5306 67.7546 68.3953 68.5876 69.3013 69.6543 71.1731 72.2474 72.5896 72.8758 73.4309 73.7533 73.9319 74.4880 74.7678 75.5580 77.2094 78.8740 83.6953 87.9845 88.8655 89.3615 270.8125 687.2737 688.9518 691.6805 691.7597 693.4408 694.1924 694.8805 695.3757 697.8805 890.2796 891.5467 899.6969 -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 0.700593 -0.414252 -0.416968 -0.373804 -0.767096 0.443891 0.466806 0.480316 -0.896962 0.497256 -0.858116 0.428166 0.452555 0.469129 -0.857274 0.438248 -0.867131 0.460330 0.445679 -0.881549 0.481057 0.432992 -0.885216 0.458330 0.462058 -0.890592 0.485575 0.484489 -0.884884 0.435198 0.471178 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 4.2994 9.4143 9.4170 9.3738 8.7671 0.5561 0.5332 0.5197 8.8970 0.5027 8.8581 0.5718 0.5474 0.5309 8.8573 0.5618 8.8671 0.5397 0.5543 8.8815 0.5189 0.5670 8.8852 0.5417 0.5379 8.8906 0.5144 0.5155 8.8849 0.5648 0.5288 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 0.7006 -0.4143 -0.4170 -0.3738 -0.7671 0.4439 0.4668 0.4803 -0.8970 0.4973 -0.8581 0.4282 0.4526 0.4691 -0.8573 0.4382 -0.8671 0.4603 0.4457 -0.8815 0.4811 0.4330 -0.8852 0.4583 0.4621 -0.8906 0.4856 0.4845 -0.8849 0.4352 0.4712 3.6635 0.9848 0.9912 1.0412 1.8741 0.7833 0.8100 0.7851 1.6741 0.7747 1.6882 0.7989 0.8110 0.7968 1.7009 0.7897 1.7025 0.8084 0.8013 1.6780 0.7870 0.7957 1.6843 0.8073 0.8033 1.6892 0.7943 0.7929 1.6801 0.7924 0.8044 3.6635 0.9848 0.9912 1.0412 1.8741 0.7833 0.8100 0.7851 1.6741 0.7747 1.6882 0.7989 0.8110 0.7968 1.7009 0.7897 1.7025 0.8084 0.8013 1.6780 0.7870 0.7957 1.6843 0.8073 0.8033 1.6892 0.7943 0.7929 1.6801 0.7924 0.8044 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8931 0.8425 1.0078 0.8049 0.1029 0.7738 0.1074 0.1449 0.6455 0.1636 0.6781 0.2685 0.7058 0.5048 0.7969 0.6821 0.1034 0.7895 0.1790 0.6817 0.7562 0.2229 0.1255 0.6337 0.7927 0.1039 0.6979 0.6949 0.2442 0.1045 0.5695 0.5470 0.7903 0.6223 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013527081 -1010.460763844900 -6.33118 6.62350 0.29233 12.36309 -12.90024 -0.53715 -7.66751 7.18651 -0.48101 0.77804 1.97763 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:.4873,-1.5772,.8883;.5278,-.1733,.8505;.9568,-2.0783,-.3541;1.2928,-2.0619,1.9016;-.9211,-1.9521,1.0786;-1.0004,-2.8731,1.3409;-2.597,.984,1.3696;2.6149,-1.5596,-.7678;-2.8689,1.3392,.4882;-1.8862,2.1336,-.1661;-2.0368,.0572,2.7101;-1.2828,.4468,3.1571;-2.9533,.5488,-.0731;-1.6777,-.7325,2.2672;3.4057,-1.0045,-.8814;3.7761,-.9367,.0036;1.1602,2.6173,.3359;1.6791,2.2632,-.4154;1.1232,1.8705,.9437;-2.2659,-.9696,-1.0449;-1.8043,-1.4391,-.3138;-2.7804,-1.6246,-1.5191;-.5256,.8134,-2.4204;.4312,.7115,-2.275;-.9685,.0291,-2.0509;-1.1586,2.6115,-.768;-.2831,2.7138,-.2585;-.94,1.9412,-1.5247;2.2407,1.1974,-1.7725;2.7674,1.5477,-2.4933;2.7216,.3982,-1.4346; 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 1105.0740063818 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 1.981e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;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:.4873,-1.5772,.8883;.5278,-.1733,.8505;.9568,-2.0783,-.3541;1.2928,-2.0619,1.9016;-.9211,-1.9521,1.0786;-1.0004,-2.8731,1.3409;-2.597,.984,1.3696;2.6149,-1.5596,-.7678;-2.8689,1.3392,.4882;-1.8862,2.1336,-.1661;-2.0368,.0572,2.7101;-1.2828,.4468,3.1571;-2.9533,.5488,-.0731;-1.6777,-.7325,2.2672;3.4057,-1.0045,-.8814;3.7761,-.9367,.0036;1.1602,2.6173,.3359;1.6791,2.2632,-.4154;1.1232,1.8705,.9437;-2.2659,-.9696,-1.0449;-1.8043,-1.4391,-.3138;-2.7804,-1.6246,-1.5191;-.5256,.8134,-2.4204;.4312,.7115,-2.275;-.9685,.0291,-2.0509;-1.1586,2.6115,-.768;-.2831,2.7138,-.2585;-.94,1.9412,-1.5247;2.2407,1.1974,-1.7725;2.7674,1.5477,-2.4933;2.7216,.3982,-1.4346; -1010.55982790 1105.07400638 -2115.63383429 -3602.98178960 1487.34795532 -2014.96903624 1004.40920833 2.00612362 61.000147000415 61.000147000415 122.000294000830 -64.257135718002 -5.532841823072 -69.789977541073 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 -681.5254 -681.5198 -681.1341 -531.5737 -530.9458 -530.9134 -530.7977 -530.7660 -530.6773 -530.5735 -530.5488 -530.4488 -191.8578 -35.3941 -34.1700 -33.9839 -32.1407 -31.0825 -30.9959 -30.7626 -30.7226 -30.5550 -30.3955 -30.2969 -30.0439 -17.5588 -17.4077 -17.1436 -16.9951 -16.8974 -16.6680 -16.5272 -16.4729 -16.3759 -16.2542 -15.7435 -14.9998 -14.9194 -13.9116 -13.7292 -13.4035 -13.1195 -12.8565 -12.8085 -12.6798 -12.5549 -12.4026 -12.2323 -12.0611 -11.8007 -11.7648 -11.2579 -11.0609 -10.7905 -10.7705 -10.6126 -10.5399 -10.4760 -10.4646 -10.2338 -10.1711 2.2115 2.9246 3.4628 3.7058 4.1348 4.5711 5.0647 5.6237 6.5535 6.7829 7.2654 7.4227 7.6664 7.8996 8.4751 8.5106 8.7342 9.0823 9.3877 9.8744 10.0683 11.1263 12.5593 13.1375 13.6637 15.2877 19.8311 20.9604 22.3706 22.5907 22.8718 23.2391 23.4619 23.7437 23.8661 24.2625 24.5298 24.6797 24.9235 25.4124 25.6337 25.8181 26.2885 26.3592 26.7578 27.1700 27.5937 27.7248 27.9762 28.6089 28.8251 28.8804 29.3518 29.7512 30.0601 30.6935 31.0314 31.1422 31.3239 31.4586 31.7004 32.0073 32.2298 32.6814 32.7595 32.9939 33.1624 33.3337 33.7661 34.0282 34.3908 34.6392 34.7431 35.4067 35.4687 36.1466 36.2525 36.6908 36.9360 37.3495 37.6025 37.7946 38.2792 39.1783 39.7632 39.9864 41.0591 41.6509 45.9446 46.1684 46.2833 46.6724 46.7028 46.7600 47.4509 47.5640 47.6699 47.7303 47.8326 47.8594 47.9490 48.0770 48.1252 48.1745 48.2748 48.4018 48.4344 48.4949 48.5757 48.7354 49.1758 49.3475 49.4425 49.6934 49.7555 49.8649 50.3604 50.9092 51.2063 51.3811 51.8381 52.3404 52.8686 53.2104 53.5822 53.7458 54.3036 54.4427 55.9089 57.7478 62.5421 66.0361 66.5205 67.1267 67.4527 67.5519 67.8126 68.3879 68.5547 69.3237 69.6392 71.1601 72.2484 72.5860 72.8895 73.4297 73.7685 74.0190 74.4740 74.7520 75.6250 77.1813 78.8733 83.6856 87.9994 88.8401 89.3582 270.7954 687.3024 688.9624 691.6967 691.7707 693.4388 694.2027 694.8897 695.3770 697.8749 890.2718 891.5399 899.6865 -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 0.701210 -0.414499 -0.416238 -0.373534 -0.767232 0.443875 0.466852 0.480699 -0.896748 0.497363 -0.858179 0.428189 0.452527 0.469115 -0.857886 0.438146 -0.867472 0.459961 0.445850 -0.881429 0.480943 0.433030 -0.885089 0.457982 0.462041 -0.890573 0.485433 0.484658 -0.885123 0.434881 0.471250 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 4.2988 9.4145 9.4162 9.3735 8.7672 0.5561 0.5331 0.5193 8.8967 0.5026 8.8582 0.5718 0.5475 0.5309 8.8579 0.5619 8.8675 0.5400 0.5541 8.8814 0.5191 0.5670 8.8851 0.5420 0.5380 8.8906 0.5146 0.5153 8.8851 0.5651 0.5287 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 0.7012 -0.4145 -0.4162 -0.3735 -0.7672 0.4439 0.4669 0.4807 -0.8967 0.4974 -0.8582 0.4282 0.4525 0.4691 -0.8579 0.4381 -0.8675 0.4600 0.4459 -0.8814 0.4809 0.4330 -0.8851 0.4580 0.4620 -0.8906 0.4854 0.4847 -0.8851 0.4349 0.4713 3.6625 0.9848 0.9923 1.0417 1.8739 0.7833 0.8100 0.7849 1.6743 0.7746 1.6883 0.7990 0.8109 0.7968 1.7000 0.7898 1.7025 0.8086 0.8016 1.6779 0.7871 0.7956 1.6844 0.8077 0.8034 1.6893 0.7947 0.7927 1.6796 0.7926 0.8043 3.6625 0.9848 0.9923 1.0417 1.8739 0.7833 0.8100 0.7849 1.6743 0.7746 1.6883 0.7990 0.8109 0.7968 1.7000 0.7898 1.7025 0.8086 0.8016 1.6779 0.7871 0.7956 1.6844 0.8077 0.8034 1.6893 0.7947 0.7927 1.6796 0.7926 0.8043 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8914 0.8425 1.0084 0.8044 0.1039 0.7737 0.1080 0.1447 0.6455 0.1637 0.6767 0.2684 0.7063 0.5048 0.7969 0.6817 0.1029 0.7896 0.1795 0.6826 0.7551 0.2229 0.1249 0.6340 0.7927 0.1042 0.6981 0.6947 0.2443 0.1047 0.5700 0.5467 0.7905 0.6218 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013536864 -1010.460786774153 -6.29229 6.58659 0.29430 12.29166 -12.84555 -0.55389 -7.72887 7.22332 -0.50555 0.80560 2.04767 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:.482,-1.569,.894;.5145,-.1646,.8507;.9573,-2.073,-.3442;1.287,-2.0445,1.9116;-.9252,-1.9502,1.0798;-1.0043,-2.8708,1.3417;-2.5932,.9803,1.3724;2.6076,-1.5531,-.759;-2.8656,1.3359,.4916;-1.8841,2.131,-.1639;-2.0371,.0533,2.715;-1.2793,.4407,3.1578;-2.9528,.5466,-.0704;-1.6819,-.7372,2.2701;3.4013,-1.0048,-.8863;3.7848,-.9347,-.0086;1.1652,2.6124,.3384;1.6841,2.2613,-.4141;1.1242,1.8606,.9403;-2.2631,-.9708,-1.052;-1.8053,-1.4399,-.3185;-2.7749,-1.6253,-1.5305;-.5258,.8151,-2.4227;.4314,.7131,-2.2796;-.9678,.0302,-2.0531;-1.1563,2.6089,-.7656;-.2816,2.7101,-.2557;-.9384,1.9396,-1.5238;2.2401,1.1952,-1.7785;2.7682,1.5479,-2.4974;2.7229,.398,-1.4375; 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 1105.5432371217 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 1.982e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;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:.482,-1.569,.894;.5145,-.1646,.8507;.9573,-2.073,-.3442;1.287,-2.0445,1.9116;-.9252,-1.9502,1.0798;-1.0043,-2.8708,1.3417;-2.5932,.9803,1.3724;2.6076,-1.5531,-.759;-2.8656,1.3359,.4916;-1.8841,2.131,-.1639;-2.0371,.0533,2.715;-1.2793,.4407,3.1578;-2.9528,.5466,-.0704;-1.6819,-.7372,2.2701;3.4013,-1.0048,-.8863;3.7848,-.9347,-.0086;1.1652,2.6124,.3384;1.6841,2.2613,-.4141;1.1242,1.8606,.9403;-2.2631,-.9708,-1.052;-1.8053,-1.4399,-.3185;-2.7749,-1.6253,-1.5305;-.5258,.8151,-2.4227;.4314,.7131,-2.2796;-.9678,.0302,-2.0531;-1.1563,2.6089,-.7656;-.2816,2.7101,-.2557;-.9384,1.9396,-1.5238;2.2401,1.1952,-1.7785;2.7682,1.5479,-2.4974;2.7229,.398,-1.4375; -1010.55998623 1105.54323712 -2116.10322335 -3603.91249307 1487.80926971 -2014.97350312 1004.41351689 2.00611946 61.000167316780 61.000167316780 122.000334633561 -64.257599119478 -5.532963775643 -69.790562895121 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 -681.5384 -681.5325 -681.1455 -531.5722 -530.9484 -530.9051 -530.7867 -530.7676 -530.6731 -530.5777 -530.5521 -530.4414 -191.8673 -35.4090 -34.1858 -33.9973 -32.1384 -31.0795 -30.9947 -30.7584 -30.7196 -30.5540 -30.3911 -30.2985 -30.0449 -17.5548 -17.4250 -17.1441 -16.9999 -16.8995 -16.6647 -16.5392 -16.4589 -16.3745 -16.2527 -15.7546 -15.0113 -14.9307 -13.9041 -13.7269 -13.4021 -13.1200 -12.8559 -12.8092 -12.6893 -12.5541 -12.4061 -12.2373 -12.0601 -11.8084 -11.7754 -11.2702 -11.0651 -10.7821 -10.7714 -10.6071 -10.5404 -10.4747 -10.4624 -10.2377 -10.1671 2.2138 2.9243 3.4666 3.7128 4.1352 4.5803 5.0738 5.6214 6.5591 6.7910 7.2678 7.4224 7.6721 7.8914 8.4837 8.5108 8.7351 9.0901 9.3888 9.9015 10.0679 11.1149 12.5466 13.1350 13.6559 15.2831 19.8447 20.9660 22.3755 22.5875 22.8808 23.2455 23.4621 23.7406 23.8775 24.2614 24.5345 24.6696 24.9254 25.4146 25.6207 25.8096 26.2863 26.3555 26.7612 27.1667 27.5857 27.7411 27.9733 28.6086 28.8168 28.8831 29.3576 29.7406 30.0470 30.6992 31.0271 31.1556 31.3359 31.4524 31.6992 32.0111 32.2268 32.6808 32.7687 32.9961 33.1566 33.3316 33.7681 34.0204 34.3830 34.6398 34.7428 35.4167 35.4818 36.1417 36.2541 36.7001 36.9437 37.3508 37.6030 37.7922 38.2981 39.2180 39.7572 39.9984 41.0917 41.6683 45.9447 46.1671 46.2741 46.6749 46.7154 46.7595 47.4554 47.5700 47.6736 47.7301 47.8365 47.8621 47.9504 48.0792 48.1420 48.1727 48.2859 48.4003 48.4439 48.4986 48.5850 48.7435 49.1672 49.3517 49.4446 49.6882 49.7518 49.8742 50.3222 50.9173 51.2123 51.3914 51.8275 52.3370 52.8921 53.2221 53.5853 53.7425 54.3036 54.4513 55.9018 57.7442 62.5287 66.0276 66.4980 67.1238 67.4696 67.5766 67.9124 68.3773 68.5307 69.3245 69.6203 71.1569 72.2393 72.6031 72.9121 73.4189 73.7851 74.0867 74.4665 74.7551 75.6767 77.1657 78.8815 83.6852 88.0232 88.8308 89.3624 270.7878 687.3265 688.9750 691.7069 691.7739 693.4465 694.2125 694.8998 695.3808 697.8793 890.2736 891.5430 899.6856 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 0.701124 -0.414642 -0.415459 -0.372943 -0.767256 0.443863 0.466916 0.481310 -0.896583 0.497529 -0.858056 0.428290 0.452361 0.469017 -0.858591 0.437772 -0.867615 0.459307 0.445967 -0.881222 0.480814 0.433075 -0.885300 0.458135 0.462061 -0.890445 0.485226 0.484751 -0.885229 0.434726 0.471098 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 4.2989 9.4146 9.4155 9.3729 8.7673 0.5561 0.5331 0.5187 8.8966 0.5025 8.8581 0.5717 0.5476 0.5310 8.8586 0.5622 8.8676 0.5407 0.5540 8.8812 0.5192 0.5669 8.8853 0.5419 0.5379 8.8904 0.5148 0.5152 8.8852 0.5653 0.5289 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 0.7011 -0.4146 -0.4155 -0.3729 -0.7673 0.4439 0.4669 0.4813 -0.8966 0.4975 -0.8581 0.4283 0.4524 0.4690 -0.8586 0.4378 -0.8676 0.4593 0.4460 -0.8812 0.4808 0.4331 -0.8853 0.4581 0.4621 -0.8904 0.4852 0.4848 -0.8852 0.4347 0.4711 3.6623 0.9849 0.9934 1.0425 1.8737 0.7833 0.8101 0.7846 1.6742 0.7744 1.6887 0.7989 0.8109 0.7970 1.6990 0.7900 1.7023 0.8091 0.8019 1.6780 0.7871 0.7956 1.6843 0.8077 0.8034 1.6895 0.7951 0.7926 1.6792 0.7927 0.8043 3.6623 0.9849 0.9934 1.0425 1.8737 0.7833 0.8101 0.7846 1.6742 0.7744 1.6887 0.7989 0.8109 0.7970 1.6990 0.7900 1.7023 0.8091 0.8019 1.6780 0.7871 0.7956 1.6843 0.8077 0.8034 1.6895 0.7951 0.7926 1.6792 0.7927 0.8043 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.8899 0.8424 1.0094 0.8042 0.1051 0.7737 0.1085 0.1442 0.6451 0.1641 0.6751 0.2680 0.7070 0.5050 0.7967 0.6814 0.1021 0.7899 0.1799 0.6836 0.7540 0.2225 0.1245 0.6346 0.7926 0.1047 0.6977 0.6943 0.2449 0.1051 0.5707 0.5460 0.7906 0.6214 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013547262 -1010.460805647373 -6.23321 6.53785 0.30463 12.20782 -12.77861 -0.57079 -7.78956 7.27244 -0.51712 0.82826 2.10527 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:.4773,-1.5636,.8988;.5052,-.1597,.8505;.9565,-2.0702,-.337;1.2832,-2.0302,1.9185;-.9285,-1.9494,1.0825;-1.005,-2.8704,1.3435;-2.5934,.9755,1.3755;2.6023,-1.5497,-.7518;-2.8631,1.333,.4947;-1.8783,2.1266,-.1585;-2.041,.051,2.7196;-1.2801,.4368,3.1582;-2.952,.5458,-.0695;-1.6893,-.7408,2.2744;3.3951,-1.0037,-.8881;3.792,-.9362,-.017;1.1697,2.6096,.3402;1.687,2.261,-.4141;1.1267,1.8556,.9391;-2.2589,-.9725,-1.0586;-1.8022,-1.441,-.3245;-2.7698,-1.6272,-1.5379;-.5254,.8179,-2.4243;.432,.7164,-2.2827;-.9674,.0319,-2.0566;-1.1539,2.6067,-.7623;-.2781,2.7098,-.255;-.9359,1.9385,-1.522;2.2398,1.1955,-1.7851;2.7676,1.547,-2.5048;2.7221,.3982,-1.4437; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1105.8308686202 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 1.979e-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:.4773,-1.5636,.8988;.5052,-.1597,.8505;.9565,-2.0702,-.337;1.2832,-2.0302,1.9185;-.9285,-1.9494,1.0825;-1.005,-2.8704,1.3435;-2.5934,.9755,1.3755;2.6023,-1.5497,-.7518;-2.8631,1.333,.4947;-1.8783,2.1266,-.1585;-2.041,.051,2.7196;-1.2801,.4368,3.1582;-2.952,.5458,-.0695;-1.6893,-.7408,2.2744;3.3951,-1.0037,-.8881;3.792,-.9362,-.017;1.1697,2.6096,.3402;1.687,2.261,-.4141;1.1267,1.8556,.9391;-2.2589,-.9725,-1.0586;-1.8022,-1.441,-.3245;-2.7698,-1.6272,-1.5379;-.5254,.8179,-2.4243;.432,.7164,-2.2827;-.9674,.0319,-2.0566;-1.1539,2.6067,-.7623;-.2781,2.7098,-.255;-.9359,1.9385,-1.522;2.2398,1.1955,-1.7851;2.7676,1.547,-2.5048;2.7221,.3982,-1.4437; -1010.56005283 1105.83086862 -2116.39092145 -3604.49065526 1488.09973381 -2014.98081931 1004.42076648 2.00611227 61.000184014961 61.000184014961 122.000368029923 -64.258577944333 -5.533078678540 -69.791656622873 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 -681.5379 -681.5304 -681.1467 -531.5685 -530.9500 -530.9011 -530.7807 -530.7587 -530.6699 -530.5747 -530.5502 -530.4399 -191.8626 -35.4142 -34.1870 -34.0017 -32.1341 -31.0772 -30.9947 -30.7572 -30.7183 -30.5543 -30.3895 -30.2976 -30.0461 -17.5506 -17.4298 -17.1397 -17.0000 -16.9023 -16.6658 -16.5477 -16.4572 -16.3751 -16.2525 -15.7584 -15.0139 -14.9330 -13.8992 -13.7217 -13.3996 -13.1173 -12.8564 -12.8073 -12.6906 -12.5498 -12.4035 -12.2382 -12.0554 -11.8073 -11.7750 -11.2707 -11.0672 -10.7787 -10.7705 -10.6026 -10.5383 -10.4739 -10.4603 -10.2383 -10.1649 2.2179 2.9265 3.4696 3.7194 4.1374 4.5852 5.0824 5.6225 6.5667 6.7998 7.2697 7.4237 7.6787 7.8880 8.4877 8.5164 8.7391 9.1012 9.3912 9.9297 10.0715 11.1172 12.5550 13.1316 13.6619 15.3005 19.8506 20.9775 22.3850 22.5941 22.8936 23.2561 23.4668 23.7414 23.8830 24.2637 24.5424 24.6662 24.9265 25.4173 25.6137 25.8007 26.2886 26.3572 26.7645 27.1673 27.5766 27.7503 27.9666 28.6051 28.8089 28.8868 29.3567 29.7362 30.0461 30.6971 31.0235 31.1643 31.3432 31.4466 31.6989 32.0142 32.2290 32.6810 32.7737 33.0040 33.1603 33.3306 33.7673 34.0159 34.3804 34.6510 34.7515 35.4252 35.4831 36.1436 36.2520 36.7133 36.9468 37.3518 37.6078 37.8153 38.3213 39.2382 39.7493 40.0060 41.1011 41.6760 45.9448 46.1918 46.2978 46.6787 46.7239 46.7651 47.4628 47.5767 47.6783 47.7337 47.8362 47.8664 47.9532 48.0821 48.1442 48.1703 48.2922 48.4022 48.4494 48.4996 48.5881 48.7491 49.1916 49.3602 49.4589 49.6891 49.7607 49.8940 50.3035 50.9226 51.2190 51.4025 51.8272 52.3369 52.9116 53.2385 53.5851 53.7382 54.3015 54.4542 55.9120 57.7502 62.5585 66.0162 66.4867 67.1414 67.4830 67.5871 67.9892 68.3733 68.5275 69.3397 69.6197 71.1717 72.2578 72.6201 72.9228 73.4130 73.7915 74.1260 74.4614 74.7749 75.7262 77.1467 78.8907 83.7057 88.0338 88.8600 89.3822 270.8015 687.3451 688.9905 691.6995 691.7768 693.4504 694.2203 694.9041 695.3802 697.8946 890.2847 891.5682 899.6993 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 0.700078 -0.414294 -0.415634 -0.372134 -0.767016 0.443789 0.467044 0.481712 -0.896266 0.497431 -0.857776 0.428489 0.452103 0.468910 -0.859352 0.437599 -0.867730 0.459050 0.446222 -0.881079 0.480852 0.433078 -0.885541 0.458224 0.462143 -0.890372 0.485125 0.484760 -0.885388 0.434638 0.471337 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 4.2999 9.4143 9.4156 9.3721 8.7670 0.5562 0.5330 0.5183 8.8963 0.5026 8.8578 0.5715 0.5479 0.5311 8.8594 0.5624 8.8677 0.5410 0.5538 8.8811 0.5191 0.5669 8.8855 0.5418 0.5379 8.8904 0.5149 0.5152 8.8854 0.5654 0.5287 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 0.7001 -0.4143 -0.4156 -0.3721 -0.7670 0.4438 0.4670 0.4817 -0.8963 0.4974 -0.8578 0.4285 0.4521 0.4689 -0.8594 0.4376 -0.8677 0.4590 0.4462 -0.8811 0.4809 0.4331 -0.8855 0.4582 0.4621 -0.8904 0.4851 0.4848 -0.8854 0.4346 0.4713 3.6636 0.9854 0.9931 1.0435 1.8738 0.7833 0.8101 0.7844 1.6744 0.7745 1.6894 0.7988 0.8110 0.7970 1.6978 0.7902 1.7022 0.8093 0.8019 1.6780 0.7870 0.7956 1.6841 0.8077 0.8034 1.6895 0.7953 0.7925 1.6790 0.7928 0.8039 3.6636 0.9854 0.9931 1.0435 1.8738 0.7833 0.8101 0.7844 1.6744 0.7745 1.6894 0.7988 0.8110 0.7970 1.6978 0.7902 1.7022 0.8093 0.8019 1.6780 0.7870 0.7956 1.6841 0.8077 0.8034 1.6895 0.7953 0.7925 1.6790 0.7928 0.8039 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8898 0.8415 1.0106 0.8050 0.1059 0.7737 0.1085 0.1435 0.6446 0.1645 0.6741 0.2678 0.7080 0.5052 0.7966 0.6816 0.1011 0.7901 0.1797 0.6844 0.7534 0.2223 0.1239 0.6352 0.7926 0.1050 0.6972 0.6939 0.2455 0.1056 0.5712 0.5453 0.7907 0.6213 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013550365 -1010.460819961516 -6.18227 6.49988 0.31762 12.14354 -12.73033 -0.58680 -7.83923 7.31194 -0.52729 0.85044 2.16164 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:.4762,-1.5627,.9001;.5033,-.1592,.8501;.9541,-2.0709,-.3363;1.2846,-2.027,1.9184;-.9284,-1.9501,1.0856;-1.0018,-2.872,1.3448;-2.5945,.9735,1.3768;2.5996,-1.5483,-.7496;-2.8622,1.3319,.4954;-1.8773,2.1266,-.1569;-2.0468,.0504,2.7214;-1.2858,.4371,3.1589;-2.9511,.5455,-.0697;-1.6951,-.742,2.2777;3.3927,-1.0035,-.8883;3.7948,-.9383,-.0193;1.1722,2.61,.3394;1.6888,2.2625,-.4156;1.1314,1.8574,.9397;-2.2546,-.9741,-1.0622;-1.8031,-1.4417,-.3243;-2.7668,-1.6289,-1.5395;-.5249,.8205,-2.4244;.4329,.7193,-2.2846;-.9664,.0334,-2.0586;-1.1523,2.6065,-.7599;-.2763,2.7087,-.2527;-.9348,1.9386,-1.5204;2.2387,1.196,-1.7893;2.7672,1.5438,-2.5102;2.7197,.3994,-1.4446; 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 1105.7579323570 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 1.982e-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:.4762,-1.5627,.9001;.5033,-.1592,.8501;.9541,-2.0709,-.3363;1.2846,-2.027,1.9184;-.9284,-1.9501,1.0856;-1.0018,-2.872,1.3448;-2.5945,.9735,1.3768;2.5996,-1.5483,-.7496;-2.8622,1.3319,.4954;-1.8773,2.1266,-.1569;-2.0468,.0504,2.7214;-1.2858,.4371,3.1589;-2.9511,.5455,-.0697;-1.6951,-.742,2.2777;3.3927,-1.0035,-.8883;3.7948,-.9383,-.0193;1.1722,2.61,.3394;1.6888,2.2625,-.4156;1.1314,1.8574,.9397;-2.2546,-.9741,-1.0622;-1.8031,-1.4417,-.3243;-2.7668,-1.6289,-1.5395;-.5249,.8205,-2.4244;.4329,.7193,-2.2846;-.9664,.0334,-2.0586;-1.1523,2.6065,-.7599;-.2763,2.7087,-.2527;-.9348,1.9386,-1.5204;2.2387,1.196,-1.7893;2.7672,1.5438,-2.5102;2.7197,.3994,-1.4446; -1010.56001369 1105.75793236 -2116.31794605 -3604.35576032 1488.03781427 -2014.98200848 1004.42199478 2.00611100 61.000186766325 61.000186766325 122.000373532650 -64.258756879392 -5.533053178627 -69.791810058019 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 -681.5274 -681.5249 -681.1429 -531.5640 -530.9487 -530.9021 -530.7835 -530.7550 -530.6638 -530.5736 -530.5448 -530.4470 -191.8528 -35.4084 -34.1795 -33.9972 -32.1295 -31.0760 -30.9928 -30.7589 -30.7189 -30.5544 -30.3899 -30.2938 -30.0456 -17.5498 -17.4213 -17.1350 -16.9939 -16.9041 -16.6658 -16.5455 -16.4640 -16.3775 -16.2549 -15.7533 -15.0081 -14.9277 -13.8977 -13.7175 -13.3983 -13.1123 -12.8584 -12.8027 -12.6860 -12.5450 -12.3989 -12.2386 -12.0518 -11.8030 -11.7705 -11.2647 -11.0646 -10.7784 -10.7704 -10.6038 -10.5362 -10.4723 -10.4571 -10.2336 -10.1682 2.2198 2.9267 3.4698 3.7205 4.1385 4.5809 5.0856 5.6238 6.5685 6.8049 7.2629 7.4232 7.6829 7.8876 8.4851 8.5204 8.7372 9.1020 9.3971 9.9393 10.0760 11.1126 12.5689 13.1292 13.6717 15.3122 19.8490 20.9845 22.3861 22.5991 22.8982 23.2674 23.4689 23.7453 23.8886 24.2665 24.5450 24.6681 24.9197 25.4206 25.6152 25.7966 26.2911 26.3616 26.7644 27.1693 27.5748 27.7466 27.9652 28.6013 28.8085 28.8888 29.3500 29.7338 30.0512 30.6997 31.0225 31.1567 31.3416 31.4554 31.7026 32.0211 32.2331 32.6803 32.7725 33.0053 33.1604 33.3341 33.7667 34.0179 34.3794 34.6568 34.7601 35.4241 35.4868 36.1391 36.2478 36.7118 36.9500 37.3475 37.6091 37.8222 38.3244 39.2332 39.7461 40.0001 41.0865 41.6718 45.9493 46.1966 46.3124 46.6794 46.7334 46.7701 47.4638 47.5770 47.6770 47.7346 47.8355 47.8656 47.9526 48.0838 48.1429 48.1732 48.2935 48.4037 48.4508 48.4990 48.5829 48.7475 49.2028 49.3661 49.4667 49.6928 49.7702 49.9043 50.3057 50.9303 51.2242 51.4070 51.8273 52.3356 52.9210 53.2514 53.5828 53.7390 54.3014 54.4604 55.9198 57.7435 62.5808 66.0103 66.4838 67.1623 67.4843 67.5906 68.0114 68.3656 68.5361 69.3371 69.6155 71.1859 72.2689 72.6329 72.9163 73.4091 73.7821 74.1174 74.4512 74.7918 75.7098 77.1602 78.8995 83.7180 88.0398 88.8711 89.3956 270.8129 687.3458 688.9930 691.6814 691.7669 693.4528 694.2207 694.8985 695.3751 697.9027 890.2873 891.5808 899.7063 -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 0.699544 -0.414006 -0.416230 -0.371908 -0.766683 0.443668 0.467090 0.481862 -0.896282 0.497520 -0.857456 0.428615 0.451796 0.468791 -0.859672 0.437491 -0.867552 0.459119 0.446330 -0.880758 0.480569 0.433031 -0.885885 0.458356 0.462409 -0.890520 0.485190 0.484797 -0.885289 0.434722 0.471340 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 4.3005 9.4140 9.4162 9.3719 8.7667 0.5563 0.5329 0.5181 8.8963 0.5025 8.8575 0.5714 0.5482 0.5312 8.8597 0.5625 8.8676 0.5409 0.5537 8.8808 0.5194 0.5670 8.8859 0.5416 0.5376 8.8905 0.5148 0.5152 8.8853 0.5653 0.5287 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 0.6995 -0.4140 -0.4162 -0.3719 -0.7667 0.4437 0.4671 0.4819 -0.8963 0.4975 -0.8575 0.4286 0.4518 0.4688 -0.8597 0.4375 -0.8676 0.4591 0.4463 -0.8808 0.4806 0.4330 -0.8859 0.4584 0.4624 -0.8905 0.4852 0.4848 -0.8853 0.4347 0.4713 3.6643 0.9858 0.9923 1.0438 1.8741 0.7834 0.8100 0.7843 1.6741 0.7744 1.6899 0.7986 0.8112 0.7971 1.6973 0.7903 1.7024 0.8092 0.8018 1.6782 0.7873 0.7956 1.6838 0.8076 0.8032 1.6893 0.7951 0.7924 1.6793 0.7928 0.8040 3.6643 0.9858 0.9923 1.0438 1.8741 0.7834 0.8100 0.7843 1.6741 0.7744 1.6899 0.7986 0.8112 0.7971 1.6973 0.7903 1.7024 0.8092 0.8018 1.6782 0.7873 0.7956 1.6838 0.8076 0.8032 1.6893 0.7951 0.7924 1.6793 0.7928 0.8040 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8905 0.8403 1.0109 0.8059 0.1061 0.7738 0.1083 0.1431 0.6442 0.1649 0.6737 0.2674 0.7086 0.5055 0.7965 0.6819 0.1007 0.7902 0.1794 0.6846 0.7535 0.2221 0.1236 0.6359 0.7927 0.1050 0.6967 0.6937 0.2458 0.1060 0.5711 0.5449 0.7906 0.6216 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013545604 -1010.460829908316 -6.17196 6.49257 0.32061 12.13421 -12.71946 -0.58526 -7.84118 7.31880 -0.52238 0.84747 2.15409 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:.4767,-1.5631,.8998;.5041,-.16,.851;.9516,-2.0709,-.3388;1.2882,-2.0293,1.9149;-.9274,-1.9508,1.089;-.9979,-2.8739,1.3455;-2.5971,.9726,1.3772;2.5984,-1.5491,-.7504;-2.8629,1.3323,.4954;-1.8763,2.1273,-.1555;-2.0537,.0503,2.7218;-1.2947,.4393,3.1608;-2.9515,.5467,-.0705;-1.699,-.7421,2.2805;3.3918,-1.004,-.8874;3.793,-.9398,-.0177;1.1743,2.6119,.3378;1.6898,2.2646,-.418;1.1361,1.8606,.9399;-2.2543,-.9751,-1.0612;-1.7969,-1.4426,-.3275;-2.7634,-1.6323,-1.5387;-.5251,.8223,-2.4236;.4332,.7223,-2.285;-.9654,.0346,-2.0579;-1.1509,2.607,-.7578;-.2743,2.7086,-.2509;-.9339,1.9393,-1.5189;2.2373,1.1955,-1.7922;2.7662,1.5402,-2.5144;2.7177,.3998,-1.445; 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 1105.5383245491 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 1.978e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;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:.4767,-1.5631,.8998;.5041,-.16,.851;.9516,-2.0709,-.3388;1.2882,-2.0293,1.9149;-.9274,-1.9508,1.089;-.9979,-2.8739,1.3455;-2.5971,.9726,1.3772;2.5984,-1.5491,-.7504;-2.8629,1.3323,.4954;-1.8763,2.1273,-.1555;-2.0537,.0503,2.7218;-1.2947,.4393,3.1608;-2.9515,.5467,-.0705;-1.699,-.7421,2.2805;3.3918,-1.004,-.8874;3.793,-.9398,-.0177;1.1743,2.6119,.3378;1.6898,2.2646,-.418;1.1361,1.8606,.9399;-2.2543,-.9751,-1.0612;-1.7969,-1.4426,-.3275;-2.7634,-1.6323,-1.5387;-.5251,.8223,-2.4236;.4332,.7223,-2.285;-.9654,.0346,-2.0579;-1.1509,2.607,-.7578;-.2743,2.7086,-.2509;-.9339,1.9393,-1.5189;2.2373,1.1955,-1.7922;2.7662,1.5402,-2.5144;2.7177,.3998,-1.445; -1010.55995683 1105.53832455 -2116.09828138 -3603.92005230 1487.82177092 -2014.98034073 1004.42038390 2.00611255 61.000184928763 61.000184928763 122.000369857527 -64.258521404459 -5.532965418152 -69.791486822611 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 -681.5256 -681.5208 -681.1401 -531.5616 -530.9470 -530.9098 -530.7937 -530.7533 -530.6663 -530.5672 -530.5400 -530.4524 -191.8490 -35.4038 -34.1760 -33.9923 -32.1276 -31.0784 -30.9915 -30.7621 -30.7207 -30.5564 -30.3921 -30.2899 -30.0436 -17.5506 -17.4137 -17.1323 -16.9875 -16.9071 -16.6686 -16.5425 -16.4717 -16.3763 -16.2552 -15.7485 -15.0032 -14.9233 -13.9000 -13.7158 -13.3960 -13.1140 -12.8572 -12.8019 -12.6852 -12.5465 -12.3977 -12.2359 -12.0530 -11.8014 -11.7678 -11.2613 -11.0629 -10.7841 -10.7684 -10.6085 -10.5367 -10.4694 -10.4582 -10.2310 -10.1691 2.2184 2.9251 3.4689 3.7199 4.1388 4.5709 5.0828 5.6272 6.5671 6.8012 7.2592 7.4214 7.6747 7.8904 8.4772 8.5171 8.7393 9.0960 9.3982 9.9375 10.0796 11.1258 12.5784 13.1222 13.6773 15.3178 19.8445 20.9872 22.3854 22.5999 22.8981 23.2727 23.4689 23.7489 23.8857 24.2631 24.5449 24.6703 24.9160 25.4220 25.6156 25.7949 26.2951 26.3671 26.7630 27.1683 27.5754 27.7408 27.9593 28.5979 28.8047 28.8881 29.3430 29.7360 30.0592 30.6869 31.0176 31.1443 31.3327 31.4553 31.7026 32.0221 32.2312 32.6762 32.7718 33.0029 33.1635 33.3371 33.7618 34.0166 34.3779 34.6595 34.7660 35.4179 35.4834 36.1515 36.2385 36.7061 36.9489 37.3394 37.6065 37.8213 38.3253 39.2170 39.7412 39.9928 41.0631 41.6651 45.9480 46.1917 46.3132 46.6814 46.7355 46.7728 47.4628 47.5772 47.6742 47.7381 47.8314 47.8644 47.9488 48.0828 48.1364 48.1742 48.2878 48.4020 48.4482 48.4985 48.5786 48.7435 49.2012 49.3707 49.4700 49.7004 49.7735 49.9081 50.3105 50.9289 51.2205 51.4062 51.8269 52.3398 52.9183 53.2576 53.5834 53.7405 54.3032 54.4579 55.9256 57.7450 62.5880 66.0021 66.4717 67.1660 67.4753 67.5883 68.0084 68.3666 68.5454 69.3256 69.6142 71.1854 72.2729 72.6280 72.9018 73.3982 73.7686 74.0972 74.4291 74.8116 75.6721 77.1695 78.9026 83.7224 88.0324 88.8652 89.3994 270.8096 687.3412 689.0010 691.6675 691.7569 693.4518 694.2145 694.8929 695.3708 697.9084 890.2779 891.5884 899.7106 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 0.699461 -0.413784 -0.417027 -0.372056 -0.766569 0.443559 0.467105 0.481790 -0.896453 0.497495 -0.857236 0.428575 0.451880 0.468905 -0.859723 0.437514 -0.867297 0.459215 0.446415 -0.880752 0.480758 0.432980 -0.885899 0.458460 0.462253 -0.890640 0.485260 0.484799 -0.885166 0.434865 0.471315 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 4.3005 9.4138 9.4170 9.3721 8.7666 0.5564 0.5329 0.5182 8.8965 0.5025 8.8572 0.5714 0.5481 0.5311 8.8597 0.5625 8.8673 0.5408 0.5536 8.8808 0.5192 0.5670 8.8859 0.5415 0.5377 8.8906 0.5147 0.5152 8.8852 0.5651 0.5287 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 0.6995 -0.4138 -0.4170 -0.3721 -0.7666 0.4436 0.4671 0.4818 -0.8965 0.4975 -0.8572 0.4286 0.4519 0.4689 -0.8597 0.4375 -0.8673 0.4592 0.4464 -0.8808 0.4808 0.4330 -0.8859 0.4585 0.4623 -0.8906 0.4853 0.4848 -0.8852 0.4349 0.4713 3.6645 0.9861 0.9912 1.0436 1.8742 0.7835 0.8100 0.7844 1.6740 0.7745 1.6902 0.7986 0.8110 0.7970 1.6973 0.7903 1.7026 0.8091 0.8015 1.6781 0.7871 0.7957 1.6838 0.8076 0.8033 1.6891 0.7949 0.7923 1.6796 0.7927 0.8041 3.6645 0.9861 0.9912 1.0436 1.8742 0.7835 0.8100 0.7844 1.6740 0.7745 1.6902 0.7986 0.8110 0.7970 1.6973 0.7903 1.7026 0.8091 0.8015 1.6781 0.7871 0.7957 1.6838 0.8076 0.8033 1.6891 0.7949 0.7923 1.6796 0.7927 0.8041 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8914 0.8391 1.0107 0.8068 0.1061 0.7740 0.1079 0.1425 0.6439 0.1651 0.6738 0.2673 0.7089 0.5057 0.7965 0.6822 0.1003 0.7902 0.1793 0.6847 0.7537 0.2221 0.1233 0.6362 0.7928 0.1049 0.6963 0.6939 0.2460 0.1065 0.5709 0.5446 0.7905 0.6218 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013539308 -1010.460834951391 -6.16997 6.49897 0.32900 12.14073 -12.72058 -0.57985 -7.83245 7.31085 -0.52160 0.84648 2.15158 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:.4781,-1.5627,.8994;.5051,-.1592,.8529;.9513,-2.0681,-.341;1.2918,-2.0315,1.9122;-.9257,-1.9506,1.0905;-.996,-2.874,1.3455;-2.5992,.9722,1.3767;2.5983,-1.5503,-.7516;-2.8637,1.3325,.4948;-1.8756,2.1276,-.1549;-2.057,.0498,2.7216;-1.2998,.4399,3.1628;-2.9523,.5469,-.0711;-1.7001,-.742,2.2807;3.3918,-1.0046,-.8867;3.79,-.9394,-.0156;1.1758,2.6127,.3373;1.6904,2.2653,-.4191;1.138,1.8607,.939;-2.2528,-.976,-1.0611;-1.7996,-1.4426,-.3242;-2.7611,-1.6334,-1.5393;-.5248,.8233,-2.4232;.4335,.7232,-2.2843;-.9647,.0353,-2.0575;-1.1502,2.6072,-.7568;-.2735,2.7088,-.2502;-.9336,1.9396,-1.5183;2.2372,1.1945,-1.7927;2.7648,1.539,-2.5159;2.7176,.3981,-1.4476; 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 1105.4656155698 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 1.983e-02 Time for diagonalization 0.021 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:.4781,-1.5627,.8994;.5051,-.1592,.8529;.9513,-2.0681,-.341;1.2918,-2.0315,1.9122;-.9257,-1.9506,1.0905;-.996,-2.874,1.3455;-2.5992,.9722,1.3767;2.5983,-1.5503,-.7516;-2.8637,1.3325,.4948;-1.8756,2.1276,-.1549;-2.057,.0498,2.7216;-1.2998,.4399,3.1628;-2.9523,.5469,-.0711;-1.7001,-.742,2.2807;3.3918,-1.0046,-.8867;3.79,-.9394,-.0156;1.1758,2.6127,.3373;1.6904,2.2653,-.4191;1.138,1.8607,.939;-2.2528,-.976,-1.0611;-1.7996,-1.4426,-.3242;-2.7611,-1.6334,-1.5393;-.5248,.8233,-2.4232;.4335,.7232,-2.2843;-.9647,.0353,-2.0575;-1.1502,2.6072,-.7568;-.2735,2.7088,-.2502;-.9336,1.9396,-1.5183;2.2372,1.1945,-1.7927;2.7648,1.539,-2.5159;2.7176,.3981,-1.4476; -1010.55994366 1105.46561557 -2116.02555923 -3603.77638003 1487.75082080 -2014.97707989 1004.41713622 2.00611579 61.000184505024 61.000184505024 122.000369010048 -64.258100023355 -5.532911450138 -69.791011473493 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 -681.5254 -681.5208 -681.1398 -531.5626 -530.9479 -530.9111 -530.7960 -530.7496 -530.6673 -530.5681 -530.5397 -530.4548 -191.8532 -35.4015 -34.1753 -33.9898 -32.1288 -31.0775 -30.9913 -30.7607 -30.7214 -30.5556 -30.3919 -30.2903 -30.0439 -17.5529 -17.4129 -17.1332 -16.9867 -16.9055 -16.6689 -16.5389 -16.4692 -16.3755 -16.2545 -15.7479 -15.0004 -14.9215 -13.9012 -13.7161 -13.3956 -13.1146 -12.8587 -12.8009 -12.6849 -12.5469 -12.3963 -12.2368 -12.0529 -11.8010 -11.7673 -11.2607 -11.0627 -10.7853 -10.7698 -10.6086 -10.5346 -10.4705 -10.4584 -10.2308 -10.1704 2.2184 2.9245 3.4692 3.7219 4.1394 4.5674 5.0828 5.6262 6.5687 6.7990 7.2554 7.4186 7.6752 7.8890 8.4761 8.5186 8.7351 9.0954 9.3972 9.9307 10.0770 11.1147 12.5732 13.1172 13.6752 15.3064 19.8415 20.9864 22.3848 22.5984 22.8969 23.2728 23.4692 23.7501 23.8843 24.2612 24.5455 24.6699 24.9140 25.4223 25.6184 25.7949 26.2933 26.3676 26.7587 27.1703 27.5786 27.7385 27.9681 28.5972 28.8108 28.8886 29.3412 29.7356 30.0653 30.6858 31.0168 31.1437 31.3295 31.4647 31.7022 32.0223 32.2308 32.6786 32.7715 33.0028 33.1640 33.3375 33.7593 34.0161 34.3763 34.6603 34.7638 35.4142 35.4849 36.1457 36.2378 36.6978 36.9475 37.3396 37.6055 37.8151 38.3336 39.2172 39.7354 39.9891 41.0667 41.6679 45.9386 46.1831 46.3068 46.6786 46.7322 46.7719 47.4610 47.5756 47.6740 47.7342 47.8321 47.8623 47.9490 48.0817 48.1368 48.1749 48.2874 48.4027 48.4476 48.4982 48.5773 48.7444 49.1939 49.3658 49.4688 49.6999 49.7715 49.9070 50.3167 50.9246 51.2196 51.4022 51.8254 52.3339 52.9110 53.2597 53.5822 53.7393 54.3059 54.4608 55.9201 57.7299 62.5831 65.9959 66.4639 67.1584 67.4691 67.5886 68.0028 68.3599 68.5408 69.3257 69.6050 71.1801 72.2703 72.6319 72.8967 73.3927 73.7651 74.0960 74.4319 74.8101 75.6754 77.1643 78.8967 83.7130 88.0169 88.8526 89.3930 270.8001 687.3377 688.9968 691.6600 691.7530 693.4496 694.2141 694.8885 695.3668 697.9061 890.2711 891.5769 899.6952 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 0.699973 -0.413826 -0.417078 -0.372423 -0.766466 0.443528 0.467076 0.481736 -0.896356 0.497492 -0.857289 0.428585 0.451736 0.468868 -0.859722 0.437573 -0.867257 0.459207 0.446448 -0.880583 0.480456 0.432972 -0.885988 0.458488 0.462347 -0.890614 0.485250 0.484812 -0.885179 0.434854 0.471378 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 4.3000 9.4138 9.4171 9.3724 8.7665 0.5565 0.5329 0.5183 8.8964 0.5025 8.8573 0.5714 0.5483 0.5311 8.8597 0.5624 8.8673 0.5408 0.5536 8.8806 0.5195 0.5670 8.8860 0.5415 0.5377 8.8906 0.5147 0.5152 8.8852 0.5651 0.5286 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 0.7000 -0.4138 -0.4171 -0.3724 -0.7665 0.4435 0.4671 0.4817 -0.8964 0.4975 -0.8573 0.4286 0.4517 0.4689 -0.8597 0.4376 -0.8673 0.4592 0.4464 -0.8806 0.4805 0.4330 -0.8860 0.4585 0.4623 -0.8906 0.4853 0.4848 -0.8852 0.4349 0.4714 3.6638 0.9860 0.9912 1.0432 1.8743 0.7835 0.8100 0.7844 1.6740 0.7745 1.6901 0.7986 0.8111 0.7970 1.6973 0.7903 1.7027 0.8091 0.8015 1.6782 0.7874 0.7957 1.6837 0.8076 0.8032 1.6891 0.7950 0.7923 1.6797 0.7926 0.8040 3.6638 0.9860 0.9912 1.0432 1.8743 0.7835 0.8100 0.7844 1.6740 0.7745 1.6901 0.7986 0.8111 0.7970 1.6973 0.7903 1.7027 0.8091 0.8015 1.6782 0.7874 0.7957 1.6837 0.8076 0.8032 1.6891 0.7950 0.7923 1.6797 0.7926 0.8040 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8914 0.8390 1.0101 0.8070 0.1062 0.7740 0.1079 0.1425 0.6440 0.1651 0.6738 0.2671 0.7091 0.5059 0.7965 0.6823 0.1001 0.7901 0.1793 0.6848 0.7536 0.2222 0.1232 0.6365 0.7928 0.1048 0.6961 0.6939 0.2462 0.1067 0.5709 0.5444 0.7905 0.6218 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013537595 -1010.460837848663 -6.18755 6.50921 0.32166 12.13662 -12.71580 -0.57918 -7.82604 7.30449 -0.52155 0.84317 2.14317 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:.4781,-1.5627,.8994;.5051,-.1592,.8529;.9513,-2.0681,-.341;1.2918,-2.0315,1.9122;-.9257,-1.9506,1.0905;-.996,-2.874,1.3455;-2.5992,.9722,1.3767;2.5983,-1.5503,-.7516;-2.8637,1.3325,.4948;-1.8756,2.1276,-.1549;-2.057,.0498,2.7216;-1.2998,.4399,3.1628;-2.9523,.5469,-.0711;-1.7001,-.742,2.2807;3.3918,-1.0046,-.8867;3.79,-.9394,-.0156;1.1758,2.6127,.3373;1.6904,2.2653,-.4191;1.138,1.8607,.939;-2.2528,-.976,-1.0611;-1.7996,-1.4426,-.3242;-2.7611,-1.6334,-1.5393;-.5248,.8233,-2.4232;.4335,.7232,-2.2843;-.9647,.0353,-2.0575;-1.1502,2.6072,-.7568;-.2735,2.7088,-.2502;-.9336,1.9396,-1.5183;2.2372,1.1945,-1.7927;2.7648,1.539,-2.5159;2.7176,.3981,-1.4476; 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 1105.4656155698 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 1.983e-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:.4781,-1.5627,.8994;.5051,-.1592,.8529;.9513,-2.0681,-.341;1.2918,-2.0315,1.9122;-.9257,-1.9506,1.0905;-.996,-2.874,1.3455;-2.5992,.9722,1.3767;2.5983,-1.5503,-.7516;-2.8637,1.3325,.4948;-1.8756,2.1276,-.1549;-2.057,.0498,2.7216;-1.2998,.4399,3.1628;-2.9523,.5469,-.0711;-1.7001,-.742,2.2807;3.3918,-1.0046,-.8867;3.79,-.9394,-.0156;1.1758,2.6127,.3373;1.6904,2.2653,-.4191;1.138,1.8607,.939;-2.2528,-.976,-1.0611;-1.7996,-1.4426,-.3242;-2.7611,-1.6334,-1.5393;-.5248,.8233,-2.4232;.4335,.7232,-2.2843;-.9647,.0353,-2.0575;-1.1502,2.6072,-.7568;-.2735,2.7088,-.2502;-.9336,1.9396,-1.5183;2.2372,1.1945,-1.7927;2.7648,1.539,-2.5159;2.7176,.3981,-1.4476; -1010.55993680 1105.46561557 -2116.02555237 -3603.77589081 1487.75033844 -2014.97661953 1004.41668273 2.00611624 61.000184504269 61.000184504269 122.000369008538 -64.258087313059 -5.532910950843 -69.790998263901 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 -681.5248 -681.5208 -681.1391 -531.5628 -530.9480 -530.9120 -530.7949 -530.7489 -530.6674 -530.5669 -530.5391 -530.4535 -191.8523 -35.4011 -34.1750 -33.9895 -32.1288 -31.0776 -30.9912 -30.7604 -30.7212 -30.5554 -30.3917 -30.2900 -30.0436 -17.5528 -17.4126 -17.1332 -16.9866 -16.9057 -16.6689 -16.5388 -16.4689 -16.3752 -16.2542 -15.7476 -15.0002 -14.9211 -13.9011 -13.7160 -13.3955 -13.1144 -12.8585 -12.8007 -12.6848 -12.5467 -12.3960 -12.2365 -12.0528 -11.8008 -11.7670 -11.2604 -11.0624 -10.7855 -10.7697 -10.6082 -10.5345 -10.4701 -10.4583 -10.2305 -10.1699 2.2184 2.9246 3.4693 3.7221 4.1394 4.5675 5.0828 5.6263 6.5688 6.7991 7.2556 7.4187 7.6753 7.8891 8.4763 8.5187 8.7353 9.0954 9.3972 9.9308 10.0772 11.1150 12.5736 13.1176 13.6757 15.3068 19.8416 20.9865 22.3849 22.5984 22.8970 23.2729 23.4693 23.7501 23.8844 24.2612 24.5457 24.6700 24.9141 25.4225 25.6186 25.7950 26.2935 26.3678 26.7589 27.1704 27.5787 27.7387 27.9682 28.5973 28.8108 28.8887 29.3412 29.7357 30.0654 30.6860 31.0168 31.1440 31.3298 31.4649 31.7025 32.0224 32.2311 32.6786 32.7717 33.0028 33.1642 33.3376 33.7595 34.0163 34.3764 34.6605 34.7640 35.4144 35.4850 36.1457 36.2380 36.6980 36.9476 37.3397 37.6056 37.8153 38.3337 39.2174 39.7356 39.9893 41.0670 41.6679 45.9389 46.1833 46.3070 46.6786 46.7324 46.7719 47.4612 47.5758 47.6741 47.7344 47.8323 47.8624 47.9489 48.0819 48.1369 48.1751 48.2875 48.4028 48.4477 48.4985 48.5776 48.7446 49.1941 49.3660 49.4690 49.7001 49.7716 49.9072 50.3170 50.9248 51.2196 51.4024 51.8256 52.3340 52.9112 53.2598 53.5822 53.7394 54.3059 54.4609 55.9203 57.7302 62.5835 65.9962 66.4641 67.1587 67.4694 67.5887 68.0030 68.3602 68.5412 69.3256 69.6050 71.1805 72.2703 72.6320 72.8970 73.3929 73.7655 74.0961 74.4320 74.8103 75.6753 77.1644 78.8967 83.7134 88.0172 88.8531 89.3934 270.8009 687.3379 688.9972 691.6606 691.7537 693.4500 694.2144 694.8886 695.3675 697.9062 890.2714 891.5774 899.6956 -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 0.699982 -0.413826 -0.417085 -0.372424 -0.766460 0.443523 0.467069 0.481732 -0.896340 0.497492 -0.857272 0.428578 0.451730 0.468860 -0.859713 0.437570 -0.867243 0.459203 0.446442 -0.880583 0.480455 0.432971 -0.885991 0.458489 0.462350 -0.890619 0.485249 0.484813 -0.885192 0.434859 0.471382 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 4.3000 9.4138 9.4171 9.3724 8.7665 0.5565 0.5329 0.5183 8.8963 0.5025 8.8573 0.5714 0.5483 0.5311 8.8597 0.5624 8.8672 0.5408 0.5536 8.8806 0.5195 0.5670 8.8860 0.5415 0.5377 8.8906 0.5148 0.5152 8.8852 0.5651 0.5286 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 0.7000 -0.4138 -0.4171 -0.3724 -0.7665 0.4435 0.4671 0.4817 -0.8963 0.4975 -0.8573 0.4286 0.4517 0.4689 -0.8597 0.4376 -0.8672 0.4592 0.4464 -0.8806 0.4805 0.4330 -0.8860 0.4585 0.4623 -0.8906 0.4852 0.4848 -0.8852 0.4349 0.4714 3.6638 0.9860 0.9912 1.0432 1.8743 0.7835 0.8100 0.7844 1.6740 0.7745 1.6901 0.7986 0.8111 0.7970 1.6973 0.7903 1.7027 0.8091 0.8015 1.6782 0.7874 0.7957 1.6837 0.8076 0.8032 1.6891 0.7950 0.7923 1.6796 0.7926 0.8040 3.6638 0.9860 0.9912 1.0432 1.8743 0.7835 0.8100 0.7844 1.6740 0.7745 1.6901 0.7986 0.8111 0.7970 1.6973 0.7903 1.7027 0.8091 0.8015 1.6782 0.7874 0.7957 1.6837 0.8076 0.8032 1.6891 0.7950 0.7923 1.6796 0.7926 0.8040 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8914 0.8390 1.0101 0.8070 0.1062 0.7740 0.1079 0.1425 0.6440 0.1651 0.6738 0.2671 0.7091 0.5059 0.7965 0.6823 0.1001 0.7901 0.1793 0.6848 0.7536 0.2222 0.1232 0.6365 0.7928 0.1048 0.6961 0.6939 0.2462 0.1067 0.5709 0.5444 0.7905 0.6218 0 1 0 2 0 3 0 4 2 7 4 5 4 13 4 20 6 8 6 10 7 14 8 9 8 12 9 25 10 11 10 13 12 19 14 15 14 30 16 17 16 18 16 26 17 28 19 20 19 21 19 24 22 23 22 24 22 27 23 28 25 26 25 27 28 29 28 30 -0.013537595 -1010.460830985699 -6.18755 6.50925 0.32169 12.13662 -12.71576 -0.57914 -7.82604 7.30452 -0.52152 0.84313 2.14307