Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0713,-1.5556,-.1891;-1.4214,-1.7508,-.5299;-.0333,-.7257,.9583;.576,-2.7311,.0636;.6074,-.8785,-1.3306;1.6512,-.9584,-1.3733;.2629,.0397,-1.6498;1.1639,2.0342,1.1017;-3.6515,.0741,-2.1313;3.2552,1.1422,.699;-.3044,1.3407,-2.071;-1.2553,1.1763,-2.1664;3.0754,-1.0579,-1.382;3.3389,-1.8973,-.9949;-.2276,1.9604,-1.313;3.4888,-.3422,-.8165;-2.943,.3385,-1.5417;-2.5289,-.477,-1.2188;1.8697,1.5363,1.5526;1.4562,.6992,1.7795;4.0157,.804,.1636;4.4141,1.567,-.2573;-.286,2.7787,.2354;-.3037,3.7381,.2429;-1.19,2.4806,.5593;-2.6569,1.9555,.8814;-2.9793,1.5138,.0836;-2.6192,1.2536,1.5635;-2.2929,-.1894,2.5486;-1.468,-.4935,2.1492;-2.9042,-.9188,2.4446; 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 1086.6725780990 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 1.969e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.049 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0713,-1.5556,-.1891;-1.4214,-1.7508,-.5299;-.0333,-.7257,.9583;.576,-2.7311,.0636;.6074,-.8785,-1.3306;1.6512,-.9584,-1.3733;.2629,.0397,-1.6498;1.1639,2.0342,1.1017;-3.6515,.0741,-2.1313;3.2552,1.1422,.699;-.3044,1.3407,-2.071;-1.2553,1.1763,-2.1664;3.0754,-1.0579,-1.382;3.3389,-1.8973,-.9949;-.2276,1.9604,-1.313;3.4888,-.3422,-.8165;-2.943,.3385,-1.5417;-2.5289,-.477,-1.2188;1.8697,1.5363,1.5526;1.4562,.6992,1.7795;4.0157,.804,.1636;4.4141,1.567,-.2573;-.286,2.7787,.2354;-.3037,3.7381,.2429;-1.19,2.4806,.5593;-2.6569,1.9555,.8814;-2.9793,1.5138,.0836;-2.6192,1.2536,1.5635;-2.2929,-.1894,2.5486;-1.468,-.4935,2.1492;-2.9042,-.9188,2.4446; -1010.55462628 1086.67257810 -2097.22720438 -3566.13850036 1468.91129597 -2015.01466777 1004.46004148 2.00606752 61.000016910493 61.000016910493 122.000033820986 -64.267936019996 -5.530786608468 -69.798722628464 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 -681.9768 -681.9351 -681.4071 -531.2471 -531.1273 -530.8185 -530.7263 -530.6784 -530.5580 -530.3296 -530.2000 -530.1952 -192.3823 -35.8036 -34.5744 -34.3837 -31.5611 -31.2332 -30.9325 -30.7958 -30.6422 -30.4219 -30.3018 -30.0128 -29.9077 -17.9178 -17.6671 -17.2694 -16.7815 -16.7050 -16.5946 -16.4888 -16.4110 -16.1820 -16.1231 -15.9096 -15.3621 -15.0685 -13.9033 -13.6737 -13.3247 -13.2257 -13.0457 -12.8578 -12.7120 -12.4627 -12.3256 -12.1998 -11.9977 -11.7989 -11.5840 -11.5434 -11.3150 -11.0118 -10.6493 -10.5655 -10.4110 -10.2982 -10.2647 -10.0710 -9.9657 2.2368 3.0521 3.4488 3.5226 4.2381 4.6944 5.1880 5.7914 6.0176 6.6108 7.0976 7.4330 7.5238 8.1564 8.3380 8.7820 8.7927 9.1849 9.5921 9.9206 10.1830 10.8252 11.8193 12.4460 14.1534 14.9527 21.0803 22.1605 22.7167 22.8780 23.1218 23.2543 23.3979 23.5740 23.9171 24.0447 24.4381 24.8572 25.0117 25.5718 25.6885 26.0628 26.1216 26.4141 27.0156 27.2446 27.2818 27.4710 27.9553 28.1611 28.5758 28.8005 29.4801 29.5907 29.8983 30.5240 30.7905 31.2017 31.3786 31.5046 31.9832 32.0374 32.1383 32.2666 32.3710 32.8615 32.9165 33.3087 33.4998 33.7885 34.0543 34.4006 34.9082 35.1173 35.2291 35.5012 36.0259 36.2948 36.7616 36.9979 37.3104 37.5786 39.0021 39.6676 40.3890 41.0181 41.9148 42.1950 45.0723 45.9951 46.2879 46.8349 47.2656 47.5693 47.7052 47.7368 47.8144 47.9188 47.9417 48.0367 48.1010 48.1702 48.1869 48.3136 48.3903 48.4118 48.5476 48.6202 48.7256 48.8077 48.9090 49.0311 49.0770 49.3459 49.4408 49.8697 50.2444 50.7472 51.3551 52.0172 52.5329 52.8605 53.0077 53.3365 53.3754 53.7724 54.0656 54.5987 54.7992 56.1848 60.6955 66.2484 67.0068 67.2560 67.5417 67.8952 68.3564 68.5829 69.0381 69.2680 69.4588 69.6816 69.8459 73.3734 73.7353 74.0669 74.2037 74.6247 75.0160 76.5475 76.6443 77.9702 81.1088 82.6382 87.8825 88.9567 89.5129 270.4057 687.1288 689.3986 690.3117 691.9557 692.5235 694.3244 695.9307 696.0756 698.6988 889.9884 891.3043 899.0738 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.738371 -0.399348 -0.410370 -0.351213 -0.811215 0.527767 0.511658 0.456217 0.438717 0.467133 -0.887833 0.447814 -0.877140 0.443285 0.462076 0.475853 -0.869631 0.468408 -0.879068 0.440725 -0.877525 0.425659 -0.888155 0.434073 0.473651 -0.896410 0.440609 0.458634 -0.851105 0.461135 0.427229 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2616 9.3993 9.4104 9.3512 8.8112 0.4722 0.4883 0.5438 0.5613 0.5329 8.8878 0.5522 8.8771 0.5567 0.5379 0.5241 8.8696 0.5316 8.8791 0.5593 8.8775 0.5743 8.8882 0.5659 0.5263 8.8964 0.5594 0.5414 8.8511 0.5389 0.5728 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7384 -0.3993 -0.4104 -0.3512 -0.8112 0.5278 0.5117 0.4562 0.4387 0.4671 -0.8878 0.4478 -0.8771 0.4433 0.4621 0.4759 -0.8696 0.4684 -0.8791 0.4407 -0.8775 0.4257 -0.8882 0.4341 0.4737 -0.8964 0.4406 0.4586 -0.8511 0.4611 0.4272 3.6018 1.0121 1.0049 1.0618 1.8133 0.7405 0.7620 0.8108 0.7908 0.8063 1.6849 0.8130 1.6852 0.7869 0.8104 0.8001 1.6823 0.7943 1.6679 0.8027 1.6606 0.7999 1.6843 0.7930 0.8022 1.6592 0.8175 0.8135 1.6837 0.7991 0.7986 3.6018 1.0121 1.0049 1.0618 1.8133 0.7405 0.7620 0.8108 0.7908 0.8063 1.6849 0.8130 1.6852 0.7869 0.8104 0.8001 1.6823 0.7943 1.6679 0.8027 1.6606 0.7999 1.6843 0.7930 0.8022 1.6592 0.8175 0.8135 1.6837 0.7991 0.7986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8723 0.8408 1.0274 0.7673 0.4828 0.5066 0.2489 0.2463 0.6953 0.1146 0.7887 0.1678 0.6374 0.7187 0.6624 0.7821 0.6036 0.1455 0.1936 0.6870 0.7644 0.7985 0.7904 0.5911 0.2071 0.7314 0.6733 0.1406 0.7105 0.7991 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012929911 -1010.459055313308 0.80564 -1.57310 -0.76746 17.73767 -16.90149 0.83618 -1.01052 0.19843 -0.81209 1.39559 3.54731 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0692,-1.5539,-.1891;-1.4192,-1.7509,-.5279;-.0313,-.7209,.9556;.5784,-2.7278,.0667;.6074,-.8792,-1.3335;1.651,-.9567,-1.375;.2621,.04,-1.6502;1.1636,2.0377,1.1028;-3.6492,.0722,-2.1292;3.2507,1.1411,.6992;-.3057,1.3408,-2.07;-1.2567,1.1752,-2.1632;3.0756,-1.0585,-1.3834;3.3353,-1.9017,-1.0025;-.2278,1.962,-1.313;3.4891,-.3476,-.8128;-2.9426,.3381,-1.5381;-2.5231,-.4771,-1.2208;1.8684,1.5398,1.5549;1.4536,.7026,1.7798;4.0112,.8016,.1648;4.4125,1.5634,-.2559;-.2855,2.7826,.2323;-.3055,3.7419,.2415;-1.1872,2.4805,.5594;-2.6542,1.9546,.8818;-2.9768,1.5135,.0838;-2.6162,1.2518,1.5632;-2.2942,-.1917,2.5489;-1.469,-.4953,2.1491;-2.9068,-.9214,2.4424; 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 1086.8891309164 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 1.967e-02 Time for diagonalization 0.011 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 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0692,-1.5539,-.1891;-1.4192,-1.7509,-.5279;-.0313,-.7209,.9556;.5784,-2.7278,.0667;.6074,-.8792,-1.3335;1.651,-.9567,-1.375;.2621,.04,-1.6502;1.1636,2.0377,1.1028;-3.6492,.0722,-2.1292;3.2507,1.1411,.6992;-.3057,1.3408,-2.07;-1.2567,1.1752,-2.1632;3.0756,-1.0585,-1.3834;3.3353,-1.9017,-1.0025;-.2278,1.962,-1.313;3.4891,-.3476,-.8128;-2.9426,.3381,-1.5381;-2.5231,-.4771,-1.2208;1.8684,1.5398,1.5549;1.4536,.7026,1.7798;4.0112,.8016,.1648;4.4125,1.5634,-.2559;-.2855,2.7826,.2323;-.3055,3.7419,.2415;-1.1872,2.4805,.5594;-2.6542,1.9546,.8818;-2.9768,1.5135,.0838;-2.6162,1.2518,1.5632;-2.2942,-.1917,2.5489;-1.469,-.4953,2.1491;-2.9068,-.9214,2.4424; -1010.55470878 1086.88913092 -2097.44383969 -3566.56469401 1469.12085432 -2015.01557496 1004.46086618 2.00606678 61.000023193956 61.000023193956 122.000046387911 -64.267957902855 -5.530844425064 -69.798802327920 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 -681.9791 -681.9393 -681.4113 -531.2523 -531.1343 -530.8197 -530.7192 -530.6784 -530.5639 -530.3280 -530.2008 -530.1926 -192.3802 -35.8116 -34.5790 -34.3911 -31.5650 -31.2381 -30.9323 -30.7948 -30.6364 -30.4205 -30.3025 -30.0100 -29.9065 -17.9185 -17.6688 -17.2711 -16.7863 -16.7114 -16.5896 -16.4876 -16.4134 -16.1856 -16.1203 -15.9072 -15.3666 -15.0744 -13.9055 -13.6738 -13.3237 -13.2274 -13.0515 -12.8636 -12.7099 -12.4647 -12.3278 -12.2007 -12.0001 -11.7982 -11.5880 -11.5445 -11.3202 -11.0154 -10.6497 -10.5668 -10.4112 -10.2966 -10.2623 -10.0698 -9.9667 2.2352 3.0529 3.4467 3.5167 4.2383 4.6937 5.1873 5.7952 6.0159 6.6017 7.1002 7.4330 7.5231 8.1611 8.3417 8.7835 8.7973 9.1852 9.5947 9.9239 10.1857 10.8287 11.8183 12.4482 14.1587 14.9621 21.0849 22.1629 22.7150 22.8821 23.1270 23.2517 23.3926 23.5717 23.9152 24.0404 24.4313 24.8538 25.0122 25.5722 25.6863 26.0564 26.1192 26.4141 27.0104 27.2482 27.2878 27.4717 27.9516 28.1635 28.5731 28.8029 29.4834 29.6020 29.8983 30.5207 30.7866 31.2023 31.3731 31.4964 31.9784 32.0298 32.1435 32.2671 32.3657 32.8556 32.9152 33.3186 33.5021 33.7946 34.0542 34.4000 34.9034 35.1119 35.2267 35.4995 36.0291 36.2934 36.7585 36.9982 37.3079 37.5856 39.0051 39.6784 40.3864 41.0190 41.9049 42.1878 45.0672 46.0129 46.2858 46.8408 47.2712 47.5700 47.7048 47.7373 47.8148 47.9163 47.9489 48.0342 48.0997 48.1725 48.1896 48.3185 48.3931 48.4129 48.5492 48.6228 48.7320 48.8103 48.9101 49.0443 49.0831 49.3540 49.4434 49.8725 50.2442 50.7508 51.3594 52.0143 52.5220 52.8703 53.0068 53.3428 53.3779 53.7833 54.0655 54.6050 54.7969 56.1939 60.7031 66.2523 67.0322 67.2430 67.5372 67.8932 68.3538 68.5992 69.0455 69.2742 69.4576 69.6974 69.8450 73.3351 73.7377 74.0617 74.2059 74.6136 75.0392 76.5533 76.6317 77.9622 81.0904 82.6547 87.8978 88.9747 89.5283 270.4141 687.1277 689.3969 690.3130 691.9587 692.5348 694.3353 695.9418 696.0776 698.7070 889.9941 891.3192 899.0891 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.737422 -0.399158 -0.410313 -0.350643 -0.811077 0.527554 0.511594 0.456007 0.438785 0.467139 -0.887974 0.447663 -0.877228 0.443225 0.462304 0.476122 -0.869667 0.468470 -0.878807 0.440696 -0.877788 0.425734 -0.888167 0.434230 0.473588 -0.896568 0.440825 0.458508 -0.850825 0.461104 0.427246 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2626 9.3992 9.4103 9.3506 8.8111 0.4724 0.4884 0.5440 0.5612 0.5329 8.8880 0.5523 8.8772 0.5568 0.5377 0.5239 8.8697 0.5315 8.8788 0.5593 8.8778 0.5743 8.8882 0.5658 0.5264 8.8966 0.5592 0.5415 8.8508 0.5389 0.5728 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7374 -0.3992 -0.4103 -0.3506 -0.8111 0.5276 0.5116 0.4560 0.4388 0.4671 -0.8880 0.4477 -0.8772 0.4432 0.4623 0.4761 -0.8697 0.4685 -0.8788 0.4407 -0.8778 0.4257 -0.8882 0.4342 0.4736 -0.8966 0.4408 0.4585 -0.8508 0.4611 0.4272 3.6031 1.0122 1.0049 1.0626 1.8135 0.7408 0.7620 0.8109 0.7907 0.8063 1.6848 0.8132 1.6851 0.7869 0.8102 0.7998 1.6825 0.7943 1.6682 0.8028 1.6601 0.7999 1.6844 0.7929 0.8023 1.6591 0.8173 0.8136 1.6840 0.7990 0.7986 3.6031 1.0122 1.0049 1.0626 1.8135 0.7408 0.7620 0.8109 0.7907 0.8063 1.6848 0.8132 1.6851 0.7869 0.8102 0.7998 1.6825 0.7943 1.6682 0.8028 1.6601 0.7999 1.6844 0.7929 0.8023 1.6591 0.8173 0.8136 1.6840 0.7990 0.7986 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8722 0.8410 1.0283 0.7674 0.4831 0.5064 0.2490 0.2465 0.6956 0.1145 0.7886 0.1681 0.6372 0.7185 0.6620 0.7821 0.6034 0.1457 0.1934 0.6867 0.7643 0.7984 0.7902 0.5912 0.2071 0.7312 0.6734 0.1406 0.7107 0.7991 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012935589 -1010.459061342180 0.78982 -1.55723 -0.76742 17.71015 -16.88423 0.82592 -1.02019 0.20233 -0.81786 1.39283 3.54029 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0623,-1.548,-.1902;-1.4121,-1.7511,-.5224;-.0233,-.7018,.944;.5867,-2.717,.0771;.6065,-.8834,-1.3455;1.6491,-.9558,-1.3842;.261,.0407,-1.6529;1.164,2.0535,1.1052;-3.6403,.063,-2.1207;3.2365,1.1346,.7043;-.3086,1.3414,-2.0642;-1.2603,1.176,-2.1539;3.0755,-1.0625,-1.3914;3.3253,-1.914,-1.0231;-.2275,1.9678,-1.311;3.4858,-.3587,-.8112;-2.9326,.3358,-1.5342;-2.5136,-.4774,-1.2101;1.8634,1.5536,1.5631;1.4412,.7184,1.7834;3.995,.7893,.1713;4.4074,1.5466,-.2472;-.285,2.7966,.2244;-.3066,3.7557,.2324;-1.1839,2.4911,.5556;-2.6442,1.9482,.883;-2.9667,1.5072,.0849;-2.6069,1.2445,1.5638;-2.2983,-.2021,2.549;-1.4719,-.5051,2.1502;-2.9145,-.9304,2.4322; 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 1087.7195961666 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 1.962e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0623,-1.548,-.1902;-1.4121,-1.7511,-.5224;-.0233,-.7018,.944;.5867,-2.717,.0771;.6065,-.8834,-1.3455;1.6491,-.9558,-1.3842;.261,.0407,-1.6529;1.164,2.0535,1.1052;-3.6403,.063,-2.1207;3.2365,1.1346,.7043;-.3086,1.3414,-2.0642;-1.2603,1.176,-2.1539;3.0755,-1.0625,-1.3914;3.3253,-1.914,-1.0231;-.2275,1.9678,-1.311;3.4858,-.3587,-.8112;-2.9326,.3358,-1.5342;-2.5136,-.4774,-1.2101;1.8634,1.5536,1.5631;1.4412,.7184,1.7834;3.995,.7893,.1713;4.4074,1.5466,-.2472;-.285,2.7966,.2244;-.3066,3.7557,.2324;-1.1839,2.4911,.5556;-2.6442,1.9482,.883;-2.9667,1.5072,.0849;-2.6069,1.2445,1.5638;-2.2983,-.2021,2.549;-1.4719,-.5051,2.1502;-2.9145,-.9304,2.4322; -1010.55498705 1087.71959617 -2098.27458322 -3568.22656614 1469.95198292 -2015.01700908 1004.46202203 2.00606590 61.000026901181 61.000026901181 122.000053802361 -64.267915182126 -5.531040865907 -69.798956048034 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 -681.9796 -681.9447 -681.4251 -531.2632 -531.1323 -530.8217 -530.6952 -530.6635 -530.5857 -530.3166 -530.2021 -530.1913 -192.3732 -35.8269 -34.5864 -34.4085 -31.5599 -31.2490 -30.9298 -30.7829 -30.6347 -30.4090 -30.2944 -30.0048 -29.9020 -17.9095 -17.6571 -17.2719 -16.7963 -16.7229 -16.5793 -16.4818 -16.4161 -16.1917 -16.1156 -15.8956 -15.3774 -15.0855 -13.9138 -13.6681 -13.3223 -13.2257 -13.0604 -12.8661 -12.7147 -12.4666 -12.3303 -12.1979 -12.0067 -11.7934 -11.5970 -11.5409 -11.3244 -11.0213 -10.6456 -10.5582 -10.3983 -10.3033 -10.2516 -10.0718 -9.9653 2.2358 3.0595 3.4394 3.5013 4.2446 4.6974 5.2062 5.7973 6.0168 6.5717 7.1210 7.4407 7.5212 8.1776 8.3506 8.7794 8.8142 9.1894 9.6135 9.9397 10.2005 10.8331 11.8119 12.4611 14.1766 14.9870 21.1090 22.1720 22.7179 22.8919 23.1411 23.2512 23.3718 23.5662 23.9139 24.0351 24.4136 24.8430 25.0032 25.5729 25.6824 26.0380 26.1149 26.4106 26.9965 27.2575 27.3032 27.4746 27.9511 28.1961 28.5653 28.8260 29.4879 29.6206 29.8893 30.5224 30.7858 31.2054 31.3737 31.4801 31.9681 32.0173 32.1484 32.2809 32.3564 32.8453 32.9231 33.3422 33.4985 33.8243 34.0642 34.3969 34.9077 35.0919 35.2338 35.5009 36.0438 36.3010 36.7580 36.9901 37.2999 37.5981 39.0104 39.7136 40.3772 41.0310 41.8449 42.1683 45.0784 46.0369 46.2586 46.8608 47.2981 47.5723 47.7033 47.7383 47.8148 47.9162 47.9699 48.0335 48.1054 48.1872 48.1948 48.3387 48.4008 48.4213 48.5616 48.6329 48.7418 48.8184 48.9220 49.0721 49.1049 49.3655 49.4597 49.8909 50.2478 50.7612 51.3611 52.0058 52.4953 52.8594 53.0240 53.3769 53.3955 53.8228 54.0799 54.6180 54.7872 56.2292 60.7150 66.2582 67.0593 67.2244 67.5355 67.8774 68.3749 68.6282 69.0321 69.2978 69.4744 69.7375 69.8510 73.1981 73.7331 74.0533 74.2542 74.5899 75.0940 76.5612 76.6610 77.9442 81.0328 82.7075 87.9426 89.0169 89.5604 270.4304 687.1315 689.3735 690.3174 691.9578 692.5574 694.3604 695.9774 696.0790 698.7375 890.0074 891.3634 899.1410 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.734785 -0.398807 -0.410350 -0.349263 -0.810582 0.526912 0.511822 0.455484 0.438981 0.467208 -0.889049 0.448230 -0.877582 0.443151 0.462667 0.476706 -0.869697 0.468732 -0.878024 0.440683 -0.878420 0.425767 -0.888173 0.434335 0.473877 -0.896983 0.440756 0.458272 -0.849515 0.460987 0.427090 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2652 9.3988 9.4103 9.3493 8.8106 0.4731 0.4882 0.5445 0.5610 0.5328 8.8890 0.5518 8.8776 0.5568 0.5373 0.5233 8.8697 0.5313 8.8780 0.5593 8.8784 0.5742 8.8882 0.5657 0.5261 8.8970 0.5592 0.5417 8.8495 0.5390 0.5729 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7348 -0.3988 -0.4103 -0.3493 -0.8106 0.5269 0.5118 0.4555 0.4390 0.4672 -0.8890 0.4482 -0.8776 0.4432 0.4627 0.4767 -0.8697 0.4687 -0.8780 0.4407 -0.8784 0.4258 -0.8882 0.4343 0.4739 -0.8970 0.4408 0.4583 -0.8495 0.4610 0.4271 3.6068 1.0125 1.0047 1.0646 1.8145 0.7416 0.7615 0.8113 0.7906 0.8065 1.6839 0.8128 1.6847 0.7871 0.8100 0.7991 1.6835 0.7941 1.6695 0.8030 1.6588 0.7998 1.6845 0.7929 0.8019 1.6583 0.8174 0.8139 1.6853 0.7986 0.7989 3.6068 1.0125 1.0047 1.0646 1.8145 0.7416 0.7615 0.8113 0.7906 0.8065 1.6839 0.8128 1.6847 0.7871 0.8100 0.7991 1.6835 0.7941 1.6695 0.8030 1.6588 0.7998 1.6845 0.7929 0.8019 1.6583 0.8174 0.8139 1.6853 0.7986 0.7989 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8718 0.8417 1.0303 0.7679 0.4843 0.5056 0.2488 0.2469 0.6966 0.1139 0.7885 0.1689 0.6365 0.7170 0.6611 0.7820 0.6032 0.1462 0.1928 0.6857 0.7638 0.7983 0.7901 0.5915 0.2062 0.7308 0.6735 0.1407 0.7120 0.7992 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012953293 -1010.459085088458 0.72170 -1.50681 -0.78511 17.63023 -16.81822 0.81201 -1.02600 0.21002 -0.81598 1.39341 3.54176 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0614,-1.5468,-.1912;-1.4119,-1.7522,-.5204;-.0211,-.6961,.9396;.5888,-2.7148,.0792;.6051,-.8851,-1.3498;1.6476,-.9587,-1.3894;.2609,.0404,-1.6551;1.1646,2.0605,1.1057;-3.6377,.0614,-2.1187;3.233,1.1336,.7067;-.3083,1.3412,-2.0625;-1.2601,1.1745,-2.1504;3.0749,-1.0638,-1.3951;3.3242,-1.9161,-1.0286;-.2265,1.9676,-1.3095;3.4827,-.3609,-.8114;-2.932,.334,-1.5295;-2.5091,-.4792,-1.2102;1.8619,1.5592,1.5653;1.437,.7257,1.7864;3.9908,.7847,.1746;4.4073,1.5402,-.2424;-.2849,2.8016,.223;-.31,3.7607,.2285;-1.182,2.4929,.5558;-2.6416,1.9483,.8842;-2.9641,1.5073,.0859;-2.6044,1.2444,1.5647;-2.2993,-.2058,2.5471;-1.4716,-.5084,2.1516;-2.9141,-.9334,2.4279; 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 1087.8206266865 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 1.964e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0614,-1.5468,-.1912;-1.4119,-1.7522,-.5204;-.0211,-.6961,.9396;.5888,-2.7148,.0792;.6051,-.8851,-1.3498;1.6476,-.9587,-1.3894;.2609,.0404,-1.6551;1.1646,2.0605,1.1057;-3.6377,.0614,-2.1187;3.233,1.1336,.7067;-.3083,1.3412,-2.0625;-1.2601,1.1745,-2.1504;3.0749,-1.0638,-1.3951;3.3242,-1.9161,-1.0286;-.2265,1.9676,-1.3095;3.4827,-.3609,-.8114;-2.932,.334,-1.5295;-2.5091,-.4792,-1.2102;1.8619,1.5592,1.5653;1.437,.7257,1.7864;3.9908,.7847,.1746;4.4073,1.5402,-.2424;-.2849,2.8016,.223;-.31,3.7607,.2285;-1.182,2.4929,.5558;-2.6416,1.9483,.8842;-2.9641,1.5073,.0859;-2.6044,1.2444,1.5647;-2.2993,-.2058,2.5471;-1.4716,-.5084,2.1516;-2.9141,-.9334,2.4279; -1010.55500561 1087.82062669 -2098.37563230 -3568.42661430 1470.05098200 -2015.01653648 1004.46153087 2.00606641 61.000032886749 61.000032886749 122.000065773498 -64.267927966649 -5.531033960831 -69.798961927481 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 -681.9796 -681.9481 -681.4274 -531.2625 -531.1338 -530.8210 -530.6938 -530.6675 -530.5787 -530.3160 -530.2019 -530.1889 -192.3767 -35.8261 -34.5870 -34.4080 -31.5606 -31.2482 -30.9292 -30.7819 -30.6407 -30.4110 -30.2942 -30.0040 -29.9016 -17.9071 -17.6570 -17.2719 -16.7990 -16.7198 -16.5816 -16.4840 -16.4149 -16.1924 -16.1145 -15.8950 -15.3789 -15.0847 -13.9145 -13.6690 -13.3216 -13.2261 -13.0612 -12.8685 -12.7133 -12.4699 -12.3310 -12.1989 -12.0053 -11.7925 -11.5987 -11.5399 -11.3262 -11.0210 -10.6448 -10.5588 -10.3990 -10.3031 -10.2504 -10.0701 -9.9655 2.2369 3.0610 3.4434 3.5027 4.2460 4.7003 5.2046 5.8032 6.0220 6.5668 7.1198 7.4440 7.5173 8.1752 8.3484 8.7782 8.8180 9.1863 9.6163 9.9383 10.2001 10.8331 11.8077 12.4543 14.1721 14.9762 21.1059 22.1698 22.7146 22.8960 23.1418 23.2521 23.3724 23.5692 23.9172 24.0344 24.4131 24.8439 24.9998 25.5727 25.6859 26.0377 26.1220 26.4097 26.9964 27.2604 27.3002 27.4749 27.9547 28.1966 28.5720 28.8308 29.4847 29.6297 29.8933 30.5203 30.7818 31.2039 31.3755 31.4794 31.9668 32.0172 32.1389 32.2814 32.3563 32.8471 32.9286 33.3530 33.5053 33.8284 34.0681 34.3990 34.9047 35.0856 35.2392 35.5052 36.0451 36.3032 36.7534 36.9867 37.2952 37.5974 39.0065 39.7100 40.3664 41.0309 41.8334 42.1580 45.0792 46.0229 46.2359 46.8576 47.2993 47.5773 47.7038 47.7369 47.8156 47.9161 47.9682 48.0280 48.1045 48.1860 48.1956 48.3364 48.3985 48.4216 48.5634 48.6344 48.7409 48.8195 48.9239 49.0705 49.0990 49.3708 49.4601 49.8875 50.2480 50.7661 51.3637 51.9997 52.4810 52.8692 53.0263 53.3808 53.4069 53.8262 54.0786 54.6173 54.7767 56.2379 60.7014 66.2547 67.0447 67.2188 67.5328 67.8805 68.3792 68.6324 69.0359 69.2995 69.4744 69.7365 69.8478 73.1943 73.7591 74.0500 74.2636 74.5881 75.0924 76.5531 76.6477 77.9388 81.0160 82.7032 87.9415 89.0101 89.5431 270.4132 687.1331 689.3666 690.3241 691.9494 692.5629 694.3590 695.9815 696.0778 698.7386 889.9990 891.3592 899.1377 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.735192 -0.398993 -0.410419 -0.349562 -0.810730 0.526874 0.511858 0.455447 0.438980 0.467218 -0.889063 0.448051 -0.877615 0.443125 0.462835 0.476718 -0.869912 0.468912 -0.877844 0.440636 -0.878455 0.425746 -0.888205 0.434402 0.473856 -0.897113 0.440977 0.458342 -0.849341 0.460859 0.427224 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2648 9.3990 9.4104 9.3496 8.8107 0.4731 0.4881 0.5446 0.5610 0.5328 8.8891 0.5519 8.8776 0.5569 0.5372 0.5233 8.8699 0.5311 8.8778 0.5594 8.8785 0.5743 8.8882 0.5656 0.5261 8.8971 0.5590 0.5417 8.8493 0.5391 0.5728 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7352 -0.3990 -0.4104 -0.3496 -0.8107 0.5269 0.5119 0.4554 0.4390 0.4672 -0.8891 0.4481 -0.8776 0.4431 0.4628 0.4767 -0.8699 0.4689 -0.8778 0.4406 -0.8785 0.4257 -0.8882 0.4344 0.4739 -0.8971 0.4410 0.4583 -0.8493 0.4609 0.4272 3.6065 1.0124 1.0046 1.0644 1.8145 0.7417 0.7614 0.8113 0.7906 0.8065 1.6839 0.8130 1.6848 0.7872 0.8099 0.7990 1.6833 0.7940 1.6697 0.8030 1.6588 0.7998 1.6844 0.7929 0.8019 1.6583 0.8172 0.8138 1.6855 0.7985 0.7987 3.6065 1.0124 1.0046 1.0644 1.8145 0.7417 0.7614 0.8113 0.7906 0.8065 1.6839 0.8130 1.6848 0.7872 0.8099 0.7990 1.6833 0.7940 1.6697 0.8030 1.6588 0.7998 1.6844 0.7929 0.8019 1.6583 0.8172 0.8138 1.6855 0.7985 0.7987 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8712 0.8421 1.0300 0.7677 0.1003 0.4845 0.5054 0.2487 0.2470 0.6968 0.1138 0.7885 0.1690 0.6365 0.7169 0.6609 0.7820 0.6032 0.1463 0.1927 0.6852 0.7639 0.7984 0.7900 0.5916 0.2061 0.7306 0.6738 0.1404 0.7126 0.7991 0 1 0 2 0 3 0 4 1 17 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012955233 -1010.459098011576 0.71582 -1.49804 -0.78222 17.61260 -16.80294 0.80966 -1.02570 0.20625 -0.81945 1.39245 3.53933 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0602,-1.5459,-.1946;-1.412,-1.7555,-.5195;-.0184,-.6886,.9309;.5921,-2.713,.0797;.6028,-.8884,-1.3579;1.6451,-.9644,-1.3994;.2615,.04,-1.6591;1.1654,2.0744,1.1068;-3.634,.0581,-2.1141;3.2277,1.1312,.7116;-.307,1.3408,-2.0602;-1.2588,1.1734,-2.1459;3.0736,-1.0665,-1.4016;3.3239,-1.919,-1.0365;-.224,1.967,-1.3073;3.4763,-.3655,-.8111;-2.9286,.3302,-1.5243;-2.5066,-.4826,-1.203;1.8598,1.5714,1.5689;1.4315,.7407,1.7928;3.9838,.7758,.1809;4.4079,1.5291,-.2323;-.2854,2.8096,.2215;-.316,3.7687,.2202;-1.1805,2.4979,.5566;-2.6383,1.9488,.8868;-2.9603,1.5076,.0884;-2.6004,1.2448,1.5668;-2.2992,-.2126,2.5455;-1.4701,-.5128,2.1527;-2.9125,-.9379,2.4186; 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 1087.8046006101 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 1.968e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0602,-1.5459,-.1946;-1.412,-1.7555,-.5195;-.0184,-.6886,.9309;.5921,-2.713,.0797;.6028,-.8884,-1.3579;1.6451,-.9644,-1.3994;.2615,.04,-1.6591;1.1654,2.0744,1.1068;-3.634,.0581,-2.1141;3.2277,1.1312,.7116;-.307,1.3408,-2.0602;-1.2588,1.1734,-2.1459;3.0736,-1.0665,-1.4016;3.3239,-1.919,-1.0365;-.224,1.967,-1.3073;3.4763,-.3655,-.8111;-2.9286,.3302,-1.5243;-2.5066,-.4826,-1.203;1.8598,1.5714,1.5689;1.4315,.7407,1.7928;3.9838,.7758,.1809;4.4079,1.5291,-.2323;-.2854,2.8096,.2215;-.316,3.7687,.2202;-1.1805,2.4979,.5566;-2.6383,1.9488,.8868;-2.9603,1.5076,.0884;-2.6004,1.2448,1.5668;-2.2992,-.2126,2.5455;-1.4701,-.5128,2.1527;-2.9125,-.9379,2.4186; -1010.55495763 1087.80460061 -2098.35955824 -3568.39410426 1470.03454602 -2015.01689921 1004.46194158 2.00606595 61.000034678588 61.000034678588 122.000069357177 -64.267973048620 -5.530958760624 -69.798931809244 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 -681.9741 -681.9498 -681.4251 -531.2590 -531.1306 -530.8234 -530.6884 -530.6745 -530.5888 -530.3151 -530.2042 -530.1949 -192.3807 -35.8194 -34.5838 -34.4011 -31.5592 -31.2441 -30.9306 -30.7813 -30.6570 -30.4156 -30.2943 -30.0091 -29.9046 -17.9013 -17.6526 -17.2717 -16.8015 -16.7061 -16.5900 -16.4892 -16.4122 -16.1896 -16.1169 -15.8970 -15.3793 -15.0784 -13.9160 -13.6713 -13.3224 -13.2270 -13.0581 -12.8661 -12.7156 -12.4751 -12.3295 -12.2020 -12.0049 -11.7941 -11.5979 -11.5402 -11.3258 -11.0190 -10.6449 -10.5584 -10.3978 -10.3117 -10.2492 -10.0755 -9.9676 2.2365 3.0624 3.4476 3.5016 4.2475 4.7000 5.2067 5.8002 6.0323 6.5594 7.1184 7.4464 7.5108 8.1686 8.3347 8.7667 8.8227 9.1796 9.6161 9.9333 10.2009 10.8287 11.8033 12.4471 14.1649 14.9546 21.1033 22.1638 22.7084 22.9022 23.1399 23.2534 23.3713 23.5740 23.9212 24.0340 24.4167 24.8462 24.9860 25.5729 25.6965 26.0414 26.1289 26.4080 26.9990 27.2655 27.2892 27.4722 27.9569 28.1974 28.5836 28.8396 29.4767 29.6320 29.8925 30.5210 30.7740 31.1986 31.3777 31.4776 31.9696 32.0164 32.1173 32.2816 32.3564 32.8506 32.9386 33.3665 33.5110 33.8347 34.0674 34.4001 34.9036 35.0720 35.2418 35.5148 36.0440 36.3121 36.7505 36.9804 37.2889 37.5886 39.0001 39.6891 40.3443 41.0329 41.8100 42.1373 45.0852 45.9918 46.1979 46.8506 47.3016 47.5850 47.7033 47.7294 47.8144 47.9185 47.9594 48.0187 48.1024 48.1806 48.1937 48.3288 48.3911 48.4197 48.5638 48.6358 48.7327 48.8154 48.9246 49.0551 49.0935 49.3668 49.4589 49.8782 50.2465 50.7696 51.3672 51.9890 52.4608 52.8685 53.0314 53.3872 53.4286 53.8306 54.0825 54.6149 54.7600 56.2513 60.6853 66.2430 67.0088 67.2021 67.5261 67.8745 68.3882 68.6396 69.0177 69.2953 69.4674 69.7364 69.8424 73.2009 73.7958 74.0468 74.2876 74.5601 75.0846 76.5406 76.6184 77.9322 80.9942 82.6990 87.9346 88.9990 89.5024 270.3857 687.1306 689.3454 690.3278 691.9286 692.5640 694.3444 695.9890 696.0632 698.7381 889.9886 891.3496 899.1292 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.735979 -0.399540 -0.410352 -0.350414 -0.810732 0.526825 0.512061 0.455553 0.438981 0.467169 -0.889203 0.448166 -0.877379 0.442972 0.462968 0.476601 -0.870329 0.469194 -0.877487 0.440413 -0.878447 0.425719 -0.888197 0.434435 0.473859 -0.896964 0.441020 0.458297 -0.849447 0.460761 0.427522 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2640 9.3995 9.4104 9.3504 8.8107 0.4732 0.4879 0.5444 0.5610 0.5328 8.8892 0.5518 8.8774 0.5570 0.5370 0.5234 8.8703 0.5308 8.8775 0.5596 8.8784 0.5743 8.8882 0.5656 0.5261 8.8970 0.5590 0.5417 8.8494 0.5392 0.5725 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7360 -0.3995 -0.4104 -0.3504 -0.8107 0.5268 0.5121 0.4556 0.4390 0.4672 -0.8892 0.4482 -0.8774 0.4430 0.4630 0.4766 -0.8703 0.4692 -0.8775 0.4404 -0.8784 0.4257 -0.8882 0.4344 0.4739 -0.8970 0.4410 0.4583 -0.8494 0.4608 0.4275 3.6057 1.0120 1.0045 1.0634 1.8148 0.7418 0.7609 0.8112 0.7906 0.8065 1.6837 0.8130 1.6852 0.7873 0.8098 0.7990 1.6829 0.7939 1.6701 0.8030 1.6587 0.7998 1.6845 0.7929 0.8019 1.6585 0.8172 0.8138 1.6853 0.7984 0.7985 3.6057 1.0120 1.0045 1.0634 1.8148 0.7418 0.7609 0.8112 0.7906 0.8065 1.6837 0.8130 1.6852 0.7873 0.8098 0.7990 1.6829 0.7939 1.6701 0.8030 1.6587 0.7998 1.6845 0.7929 0.8019 1.6585 0.8172 0.8138 1.6853 0.7984 0.7985 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8700 0.8434 1.0289 0.7678 0.1010 0.4850 0.5051 0.2484 0.2469 0.6968 0.1137 0.7885 0.1690 0.6366 0.7167 0.6609 0.7821 0.6035 0.1462 0.1925 0.6844 0.7644 0.7984 0.7900 0.5918 0.2058 0.7305 0.6745 0.1397 0.7135 0.7988 0 1 0 2 0 3 0 4 1 17 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012953461 -1010.459112919068 0.70499 -1.48582 -0.78083 17.60200 -16.78805 0.81394 -1.00095 0.18242 -0.81852 1.39362 3.54230 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0577,-1.5454,-.2002;-1.4108,-1.7611,-.5198;-.0146,-.6796,.918;.5974,-2.7107,.0793;.6,-.8938,-1.37;1.642,-.9717,-1.413;.2622,.0381,-1.6656;1.166,2.0945,1.1082;-3.6287,.0547,-2.1068;3.2186,1.1278,.7169;-.3059,1.3402,-2.0573;-1.2579,1.1717,-2.1398;3.0717,-1.0711,-1.4104;3.324,-1.9224,-1.0436;-.2215,1.9668,-1.3052;3.4671,-.3705,-.8144;-2.9258,.3251,-1.5133;-2.5015,-.4882,-1.1954;1.8569,1.59,1.5738;1.4241,.7634,1.8035;3.9731,.7612,.191;4.4121,1.5102,-.215;-.2867,2.8201,.2201;-.3235,3.7791,.2069;-1.1806,2.5077,.557;-2.635,1.9501,.8918;-2.9568,1.5081,.0938;-2.5959,1.2461,1.5712;-2.2971,-.2219,2.5442;-1.4659,-.5176,2.1534;-2.9103,-.9444,2.4027; 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 1087.7387507424 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 1.972e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0577,-1.5454,-.2002;-1.4108,-1.7611,-.5198;-.0146,-.6796,.918;.5974,-2.7107,.0793;.6,-.8938,-1.37;1.642,-.9717,-1.413;.2622,.0381,-1.6656;1.166,2.0945,1.1082;-3.6287,.0547,-2.1068;3.2186,1.1278,.7169;-.3059,1.3402,-2.0573;-1.2579,1.1717,-2.1398;3.0717,-1.0711,-1.4104;3.324,-1.9224,-1.0436;-.2215,1.9668,-1.3052;3.4671,-.3705,-.8144;-2.9258,.3251,-1.5133;-2.5015,-.4882,-1.1954;1.8569,1.59,1.5738;1.4241,.7634,1.8035;3.9731,.7612,.191;4.4121,1.5102,-.215;-.2867,2.8201,.2201;-.3235,3.7791,.2069;-1.1806,2.5077,.557;-2.635,1.9501,.8918;-2.9568,1.5081,.0938;-2.5959,1.2461,1.5712;-2.2971,-.2219,2.5442;-1.4659,-.5176,2.1534;-2.9103,-.9444,2.4027; -1010.55487573 1087.73875074 -2098.29362647 -3568.26467795 1469.97105148 -2015.01283110 1004.45795536 2.00606986 61.000034906449 61.000034906449 122.000069812899 -64.267391999743 -5.530800758448 -69.798192758191 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 -681.9725 -681.9477 -681.4222 -531.2524 -531.1329 -530.8282 -530.6899 -530.6812 -530.5806 -530.3194 -530.2081 -530.1971 -192.3807 -35.8131 -34.5793 -34.3941 -31.5613 -31.2378 -30.9332 -30.7818 -30.6556 -30.4204 -30.2966 -30.0130 -29.9077 -17.8953 -17.6496 -17.2689 -16.8015 -16.6916 -16.5829 -16.4953 -16.4095 -16.1839 -16.1160 -15.9003 -15.3780 -15.0711 -13.9167 -13.6763 -13.3244 -13.2300 -13.0544 -12.8646 -12.7095 -12.4794 -12.3260 -12.2060 -12.0030 -11.7957 -11.5955 -11.5411 -11.3286 -11.0157 -10.6474 -10.5595 -10.3992 -10.3103 -10.2482 -10.0776 -9.9728 2.2351 3.0622 3.4490 3.4964 4.2449 4.6938 5.2031 5.7974 6.0459 6.5479 7.1111 7.4515 7.5048 8.1547 8.3141 8.7545 8.8267 9.1709 9.6134 9.9298 10.1945 10.8255 11.8034 12.4440 14.1564 14.9385 21.0990 22.1539 22.6952 22.9080 23.1400 23.2546 23.3682 23.5794 23.9234 24.0343 24.4247 24.8523 24.9684 25.5725 25.7054 26.0448 26.1355 26.4021 26.9986 27.2669 27.2817 27.4680 27.9597 28.1953 28.6009 28.8522 29.4673 29.6341 29.8973 30.5210 30.7601 31.1896 31.3788 31.4742 31.9707 32.0024 32.0916 32.2796 32.3566 32.8578 32.9481 33.3810 33.5176 33.8439 34.0637 34.3967 34.9010 35.0512 35.2420 35.5290 36.0454 36.3212 36.7487 36.9722 37.2868 37.5802 38.9840 39.6468 40.3151 41.0355 41.7798 42.1091 45.0987 45.9601 46.1667 46.8432 47.3043 47.5979 47.7047 47.7258 47.8149 47.9197 47.9484 48.0094 48.1023 48.1799 48.1887 48.3220 48.3910 48.4172 48.5656 48.6378 48.7284 48.8111 48.9220 49.0415 49.0937 49.3582 49.4570 49.8636 50.2462 50.7686 51.3675 51.9796 52.4318 52.8751 53.0404 53.3999 53.4606 53.8390 54.0877 54.6117 54.7403 56.2722 60.6814 66.2338 66.9457 67.1879 67.5124 67.8614 68.3887 68.6293 69.0004 69.2838 69.4571 69.7363 69.8304 73.1814 73.8395 74.0396 74.2980 74.5200 75.0702 76.5322 76.5972 77.9119 80.9549 82.7084 87.9329 89.0041 89.4601 270.3681 687.1245 689.3206 690.3370 691.9028 692.5613 694.3234 695.9967 696.0408 698.7323 889.9827 891.3463 899.1265 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.736292 -0.400165 -0.410108 -0.351185 -0.810517 0.526850 0.512253 0.455802 0.438893 0.467055 -0.889065 0.448002 -0.877166 0.442967 0.463007 0.476438 -0.870856 0.469563 -0.876845 0.440017 -0.878437 0.425599 -0.888083 0.434346 0.473901 -0.896830 0.441213 0.458054 -0.848853 0.460408 0.427449 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2637 9.4002 9.4101 9.3512 8.8105 0.4732 0.4877 0.5442 0.5611 0.5329 8.8891 0.5520 8.8772 0.5570 0.5370 0.5236 8.8709 0.5304 8.8768 0.5600 8.8784 0.5744 8.8881 0.5657 0.5261 8.8968 0.5588 0.5419 8.8489 0.5396 0.5726 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7363 -0.4002 -0.4101 -0.3512 -0.8105 0.5268 0.5123 0.4558 0.4389 0.4671 -0.8891 0.4480 -0.8772 0.4430 0.4630 0.4764 -0.8709 0.4696 -0.8768 0.4400 -0.8784 0.4256 -0.8881 0.4343 0.4739 -0.8968 0.4412 0.4581 -0.8489 0.4604 0.4274 3.6056 1.0113 1.0046 1.0626 1.8156 0.7418 0.7604 0.8109 0.7907 0.8067 1.6837 0.8132 1.6857 0.7873 0.8098 0.7991 1.6823 0.7937 1.6708 0.8030 1.6587 0.7998 1.6846 0.7929 0.8018 1.6586 0.8170 0.8140 1.6857 0.7985 0.7986 3.6056 1.0113 1.0046 1.0626 1.8156 0.7418 0.7604 0.8109 0.7907 0.8067 1.6837 0.8132 1.6857 0.7873 0.8098 0.7991 1.6823 0.7937 1.6708 0.8030 1.6587 0.7998 1.6846 0.7929 0.8018 1.6586 0.8170 0.8140 1.6857 0.7985 0.7986 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8683 0.8455 1.0279 0.7679 0.1019 0.4855 0.5051 0.2479 0.2466 0.6967 0.1135 0.7885 0.1691 0.6367 0.7166 0.6611 0.7822 0.6040 0.1460 0.1921 0.6832 0.7654 0.7985 0.7901 0.5923 0.2052 0.7303 0.6755 0.1389 0.7147 0.7989 0 1 0 2 0 3 0 4 1 17 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012948389 -1010.459111362146 0.68838 -1.45898 -0.77059 17.60095 -16.77306 0.82789 -0.96688 0.13945 -0.82743 1.40137 3.56201 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0568,-1.5462,-.2025;-1.4096,-1.7623,-.5224;-.014,-.6801,.915;.5982,-2.7111,.0771;.6004,-.8952,-1.3724;1.6425,-.9724,-1.4145;.263,.0372,-1.6669;1.1641,2.0975,1.1077;-3.6293,.0541,-2.1039;3.2175,1.1265,.7184;-.3063,1.3399,-2.0583;-1.2584,1.1715,-2.1391;3.0718,-1.0719,-1.4113;3.3233,-1.9234,-1.0439;-.221,1.9659,-1.3058;3.4668,-.3728,-.814;-2.9255,.325,-1.5117;-2.5031,-.4881,-1.1909;1.8564,1.5947,1.573;1.4242,.7691,1.8075;3.971,.7586,.1928;4.4148,1.507,-.2091;-.2878,2.8216,.2188;-.3269,3.7803,.2046;-1.1804,2.5073,.5577;-2.6361,1.9519,.8936;-2.9576,1.5081,.0964;-2.595,1.2487,1.5735;-2.2951,-.2229,2.5438;-1.4636,-.5166,2.1515;-2.9084,-.9452,2.3975; 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 1087.6707632703 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 1.971e-02 Time for diagonalization 0.011 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 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0568,-1.5462,-.2025;-1.4096,-1.7623,-.5224;-.014,-.6801,.915;.5982,-2.7111,.0771;.6004,-.8952,-1.3724;1.6425,-.9724,-1.4145;.263,.0372,-1.6669;1.1641,2.0975,1.1077;-3.6293,.0541,-2.1039;3.2175,1.1265,.7184;-.3063,1.3399,-2.0583;-1.2584,1.1715,-2.1391;3.0718,-1.0719,-1.4113;3.3233,-1.9234,-1.0439;-.221,1.9659,-1.3058;3.4668,-.3728,-.814;-2.9255,.325,-1.5117;-2.5031,-.4881,-1.1909;1.8564,1.5947,1.573;1.4242,.7691,1.8075;3.971,.7586,.1928;4.4148,1.507,-.2091;-.2878,2.8216,.2188;-.3269,3.7803,.2046;-1.1804,2.5073,.5577;-2.6361,1.9519,.8936;-2.9576,1.5081,.0964;-2.595,1.2487,1.5735;-2.2951,-.2229,2.5438;-1.4636,-.5166,2.1515;-2.9084,-.9452,2.3975; -1010.55486235 1087.67076327 -2098.22562562 -3568.12510973 1469.89948411 -2015.01464669 1004.45978434 2.00606802 61.000033890013 61.000033890013 122.000067780026 -64.267546303128 -5.530788644150 -69.798334947278 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 -681.9725 -681.9452 -681.4220 -531.2517 -531.1314 -530.8288 -530.6923 -530.6784 -530.5862 -530.3156 -530.2109 -530.2037 -192.3756 -35.8155 -34.5797 -34.3965 -31.5616 -31.2376 -30.9338 -30.7830 -30.6532 -30.4201 -30.2988 -30.0168 -29.9102 -17.8952 -17.6486 -17.2681 -16.8008 -16.6898 -16.5791 -16.4920 -16.4131 -16.1829 -16.1175 -15.9035 -15.3793 -15.0725 -13.9167 -13.6782 -13.3258 -13.2322 -13.0547 -12.8636 -12.7119 -12.4799 -12.3254 -12.2092 -12.0057 -11.7967 -11.5955 -11.5418 -11.3291 -11.0157 -10.6478 -10.5588 -10.3983 -10.3114 -10.2492 -10.0818 -9.9747 2.2324 3.0618 3.4464 3.4941 4.2433 4.6879 5.2054 5.7910 6.0488 6.5457 7.1107 7.4505 7.5082 8.1544 8.3058 8.7509 8.8277 9.1691 9.6071 9.9298 10.1925 10.8273 11.8069 12.4506 14.1610 14.9487 21.0993 22.1516 22.6922 22.9080 23.1401 23.2546 23.3642 23.5781 23.9219 24.0336 24.4252 24.8526 24.9666 25.5776 25.7071 26.0455 26.1313 26.4048 26.9997 27.2596 27.2817 27.4672 27.9592 28.1943 28.6043 28.8523 29.4671 29.6263 29.8936 30.5197 30.7546 31.1877 31.3770 31.4733 31.9701 31.9957 32.0914 32.2826 32.3589 32.8593 32.9501 33.3847 33.5166 33.8491 34.0568 34.3950 34.9015 35.0487 35.2389 35.5305 36.0431 36.3241 36.7522 36.9746 37.2886 37.5801 38.9873 39.6192 40.3029 41.0377 41.7753 42.1063 45.1096 45.9645 46.1722 46.8391 47.3069 47.5976 47.7053 47.7198 47.8157 47.9195 47.9461 48.0096 48.1012 48.1811 48.1891 48.3227 48.3923 48.4160 48.5633 48.6346 48.7267 48.8076 48.9240 49.0479 49.0943 49.3526 49.4580 49.8600 50.2453 50.7674 51.3691 51.9817 52.4364 52.8698 53.0408 53.4042 53.4668 53.8455 54.0883 54.6175 54.7396 56.2799 60.6962 66.2413 66.9336 67.2027 67.5187 67.8599 68.3853 68.6278 68.9826 69.2807 69.4530 69.7447 69.8331 73.1688 73.8414 74.0416 74.3058 74.4989 75.0818 76.5097 76.6005 77.9079 80.9507 82.7238 87.9405 89.0188 89.4698 270.3866 687.1177 689.3175 690.3350 691.8975 692.5624 694.3159 695.9971 696.0311 698.7334 889.9925 891.3561 899.1384 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.735377 -0.400137 -0.409880 -0.350946 -0.810126 0.526862 0.512238 0.455929 0.438910 0.467160 -0.889054 0.448064 -0.876974 0.442912 0.462984 0.476552 -0.870837 0.469526 -0.876743 0.439755 -0.878673 0.425685 -0.888047 0.434463 0.473711 -0.896546 0.441117 0.457882 -0.848817 0.460291 0.427364 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2646 9.4001 9.4099 9.3509 8.8101 0.4731 0.4878 0.5441 0.5611 0.5328 8.8891 0.5519 8.8770 0.5571 0.5370 0.5234 8.8708 0.5305 8.8767 0.5602 8.8787 0.5743 8.8880 0.5655 0.5263 8.8965 0.5589 0.5421 8.8488 0.5397 0.5726 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7354 -0.4001 -0.4099 -0.3509 -0.8101 0.5269 0.5122 0.4559 0.4389 0.4672 -0.8891 0.4481 -0.8770 0.4429 0.4630 0.4766 -0.8708 0.4695 -0.8767 0.4398 -0.8787 0.4257 -0.8880 0.4345 0.4737 -0.8965 0.4411 0.4579 -0.8488 0.4603 0.4274 3.6068 1.0113 1.0048 1.0628 1.8161 0.7418 0.7605 0.8108 0.7906 0.8066 1.6837 0.8131 1.6860 0.7873 0.8098 0.7990 1.6824 0.7938 1.6707 0.8030 1.6583 0.7998 1.6847 0.7928 0.8020 1.6589 0.8171 0.8141 1.6857 0.7987 0.7986 3.6068 1.0113 1.0048 1.0628 1.8161 0.7418 0.7605 0.8108 0.7906 0.8066 1.6837 0.8131 1.6860 0.7873 0.8098 0.7990 1.6824 0.7938 1.6707 0.8030 1.6583 0.7998 1.6847 0.7928 0.8020 1.6589 0.8171 0.8141 1.6857 0.7987 0.7986 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8683 0.8461 1.0281 0.7682 0.1020 0.4855 0.5054 0.2479 0.2464 0.6964 0.1137 0.7885 0.1689 0.6369 0.7166 0.6614 0.7823 0.6043 0.1457 0.1917 0.6832 0.7660 0.7985 0.7900 0.5926 0.2052 0.7304 0.6758 0.1387 0.7147 0.7989 0 1 0 2 0 3 0 4 1 17 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012945788 -1010.459118342122 0.68267 -1.44896 -0.76630 17.60537 -16.77838 0.82699 -0.93549 0.11917 -0.81632 1.39194 3.53803 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.056,-1.5473,-.2042;-1.4083,-1.7625,-.5253;-.0138,-.6829,.9142;.5984,-2.7121,.0745;.6021,-.8957,-1.3729;1.6445,-.9708,-1.4131;.2633,.0353,-1.6685;1.1623,2.0954,1.1053;-3.6321,.0558,-2.1009;3.2168,1.1272,.7162;-.3078,1.3395,-2.0602;-1.2598,1.171,-2.1406;3.073,-1.072,-1.4095;3.3225,-1.9236,-1.0405;-.2228,1.9653,-1.3075;3.4691,-.3736,-.8128;-2.9278,.3265,-1.5093;-2.5044,-.487,-1.1906;1.8559,1.5956,1.5721;1.4258,.7697,1.8093;3.9722,.7587,.1944;4.4202,1.5058,-.2043;-.2897,2.819,.219;-.3258,3.7775,.2044;-1.1838,2.5087,.5569;-2.6395,1.9538,.8957;-2.9612,1.5101,.0986;-2.5971,1.2499,1.5749;-2.2914,-.2215,2.5429;-1.4611,-.5149,2.1469;-2.905,-.9443,2.3971; 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 1087.6037284555 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 0.020 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.056,-1.5473,-.2042;-1.4083,-1.7625,-.5253;-.0138,-.6829,.9142;.5984,-2.7121,.0745;.6021,-.8957,-1.3729;1.6445,-.9708,-1.4131;.2633,.0353,-1.6685;1.1623,2.0954,1.1053;-3.6321,.0558,-2.1009;3.2168,1.1272,.7162;-.3078,1.3395,-2.0602;-1.2598,1.171,-2.1406;3.073,-1.072,-1.4095;3.3225,-1.9236,-1.0405;-.2228,1.9653,-1.3075;3.4691,-.3736,-.8128;-2.9278,.3265,-1.5093;-2.5044,-.487,-1.1906;1.8559,1.5956,1.5721;1.4258,.7697,1.8093;3.9722,.7587,.1944;4.4202,1.5058,-.2043;-.2897,2.819,.219;-.3258,3.7775,.2044;-1.1838,2.5087,.5569;-2.6395,1.9538,.8957;-2.9612,1.5101,.0986;-2.5971,1.2499,1.5749;-2.2914,-.2215,2.5429;-1.4611,-.5149,2.1469;-2.905,-.9443,2.3971; -1010.55487244 1087.60372846 -2098.15860089 -3567.98820141 1469.82960052 -2015.01877811 1004.46390567 2.00606390 61.000034834599 61.000034834599 122.000069669199 -64.267982199070 -5.530816573735 -69.798798772805 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 -681.9724 -681.9443 -681.4238 -531.2534 -531.1341 -530.8292 -530.6971 -530.6759 -530.5844 -530.3142 -530.2106 -530.2009 -192.3719 -35.8201 -34.5813 -34.4015 -31.5653 -31.2389 -30.9355 -30.7856 -30.6478 -30.4197 -30.3012 -30.0161 -29.9108 -17.8984 -17.6530 -17.2664 -16.7975 -16.6946 -16.5736 -16.4899 -16.4155 -16.1831 -16.1147 -15.9059 -15.3799 -15.0767 -13.9164 -13.6798 -13.3263 -13.2340 -13.0562 -12.8659 -12.7112 -12.4802 -12.3261 -12.2101 -12.0078 -11.7981 -11.5962 -11.5431 -11.3314 -11.0162 -10.6490 -10.5599 -10.4004 -10.3087 -10.2484 -10.0787 -9.9765 2.2320 3.0612 3.4463 3.4949 4.2414 4.6867 5.2023 5.7913 6.0472 6.5512 7.1072 7.4518 7.5108 8.1554 8.3049 8.7538 8.8257 9.1726 9.6061 9.9338 10.1885 10.8274 11.8096 12.4546 14.1667 14.9627 21.0990 22.1518 22.6891 22.9091 23.1431 23.2548 23.3633 23.5750 23.9187 24.0345 24.4290 24.8573 24.9718 25.5794 25.7057 26.0460 26.1311 26.4043 26.9995 27.2602 27.2858 27.4697 27.9586 28.1941 28.6055 28.8504 29.4697 29.6215 29.8961 30.5176 30.7543 31.1903 31.3747 31.4710 31.9699 31.9924 32.0951 32.2866 32.3614 32.8603 32.9461 33.3776 33.5127 33.8504 34.0560 34.3902 34.8984 35.0541 35.2355 35.5267 36.0446 36.3201 36.7542 36.9798 37.2921 37.5854 38.9873 39.6049 40.3038 41.0362 41.7820 42.1080 45.1148 45.9816 46.1888 46.8399 47.3064 47.5948 47.7073 47.7202 47.8169 47.9176 47.9463 48.0112 48.1010 48.1836 48.1889 48.3246 48.3966 48.4146 48.5617 48.6334 48.7309 48.8074 48.9207 49.0618 49.0906 49.3466 49.4550 49.8562 50.2494 50.7618 51.3730 51.9884 52.4445 52.8699 53.0391 53.4068 53.4649 53.8458 54.0886 54.6190 54.7447 56.2810 60.7090 66.2528 66.9567 67.2241 67.5254 67.8629 68.3787 68.6176 68.9893 69.2931 69.4658 69.7481 69.8339 73.1751 73.8328 74.0443 74.2927 74.5068 75.0847 76.5235 76.6061 77.8946 80.9472 82.7354 87.9485 89.0318 89.4925 270.4075 687.1171 689.3287 690.3358 691.9055 692.5617 694.3182 695.9897 696.0334 698.7291 890.0048 891.3660 899.1499 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.734490 -0.399949 -0.409626 -0.350439 -0.809798 0.526857 0.512172 0.456018 0.438858 0.467051 -0.888971 0.447899 -0.876806 0.442979 0.462845 0.476613 -0.870696 0.469417 -0.876622 0.439626 -0.878816 0.425758 -0.888012 0.434414 0.473702 -0.896483 0.441072 0.457843 -0.848922 0.460329 0.427193 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2655 9.3999 9.4096 9.3504 8.8098 0.4731 0.4878 0.5440 0.5611 0.5329 8.8890 0.5521 8.8768 0.5570 0.5372 0.5234 8.8707 0.5306 8.8766 0.5604 8.8788 0.5742 8.8880 0.5656 0.5263 8.8965 0.5589 0.5422 8.8489 0.5397 0.5728 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7345 -0.3999 -0.4096 -0.3504 -0.8098 0.5269 0.5122 0.4560 0.4389 0.4671 -0.8890 0.4479 -0.8768 0.4430 0.4628 0.4766 -0.8707 0.4694 -0.8766 0.4396 -0.8788 0.4258 -0.8880 0.4344 0.4737 -0.8965 0.4411 0.4578 -0.8489 0.4603 0.4272 3.6079 1.0114 1.0051 1.0634 1.8164 0.7417 0.7607 0.8108 0.7907 0.8067 1.6837 0.8132 1.6862 0.7873 0.8099 0.7990 1.6824 0.7938 1.6708 0.8029 1.6580 0.7997 1.6847 0.7928 0.8021 1.6590 0.8171 0.8142 1.6855 0.7988 0.7988 3.6079 1.0114 1.0051 1.0634 1.8164 0.7417 0.7607 0.8108 0.7907 0.8067 1.6837 0.8132 1.6862 0.7873 0.8099 0.7990 1.6824 0.7938 1.6708 0.8029 1.6580 0.7997 1.6847 0.7928 0.8021 1.6590 0.8171 0.8142 1.6855 0.7988 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8687 0.8463 1.0287 0.7682 0.1018 0.4853 0.5061 0.2481 0.2459 0.6962 0.1138 0.7886 0.1689 0.6369 0.7169 0.6617 0.7822 0.6045 0.1455 0.1915 0.6835 0.7663 0.7984 0.7900 0.5926 0.2053 0.7305 0.6758 0.1388 0.7142 0.7991 0 1 0 2 0 3 0 4 1 17 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012942739 -1010.459124456662 0.67871 -1.43939 -0.76068 17.61575 -16.79046 0.82529 -0.92089 0.10242 -0.81847 1.38911 3.53083 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0548,-1.5478,-.2067;-1.4072,-1.7633,-.527;-.0118,-.6821,.9105;.5997,-2.7122,.0729;.603,-.8972,-1.3765;1.6456,-.9713,-1.4157;.2638,.0334,-1.6714;1.1599,2.0978,1.1039;-3.6342,.0558,-2.096;3.2161,1.1266,.7186;-.3095,1.3386,-2.0619;-1.2616,1.1697,-2.1408;3.074,-1.073,-1.4099;3.3217,-1.9246,-1.0399;-.2242,1.9644,-1.3092;3.4689,-.3744,-.8129;-2.9294,.3272,-1.5052;-2.5047,-.4861,-1.1879;1.8543,1.5996,1.5715;1.4244,.7749,1.8129;3.9713,.7552,.1985;4.4265,1.5008,-.1953;-.2915,2.8194,.2171;-.3281,3.7781,.202;-1.1848,2.5088,.557;-2.6412,1.9561,.8981;-2.9635,1.5124,.1012;-2.5972,1.2516,1.5766;-2.2879,-.222,2.5401;-1.458,-.5144,2.1426;-2.9006,-.9455,2.395; 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 1087.5424268946 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 1.971e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0548,-1.5478,-.2067;-1.4072,-1.7633,-.527;-.0118,-.6821,.9105;.5997,-2.7122,.0729;.603,-.8972,-1.3765;1.6456,-.9713,-1.4157;.2638,.0334,-1.6714;1.1599,2.0978,1.1039;-3.6342,.0558,-2.096;3.2161,1.1266,.7186;-.3095,1.3386,-2.0619;-1.2616,1.1697,-2.1408;3.074,-1.073,-1.4099;3.3217,-1.9246,-1.0399;-.2242,1.9644,-1.3092;3.4689,-.3744,-.8129;-2.9294,.3272,-1.5052;-2.5047,-.4861,-1.1879;1.8543,1.5996,1.5715;1.4244,.7749,1.8129;3.9713,.7552,.1985;4.4265,1.5008,-.1953;-.2915,2.8194,.2171;-.3281,3.7781,.202;-1.1848,2.5088,.557;-2.6412,1.9561,.8981;-2.9635,1.5124,.1012;-2.5972,1.2516,1.5766;-2.2879,-.222,2.5401;-1.458,-.5144,2.1426;-2.9006,-.9455,2.395; -1010.55487148 1087.54242689 -2098.09729837 -3567.86752948 1469.77023111 -2015.01760009 1004.46272861 2.00606508 61.000037082493 61.000037082493 122.000074164987 -64.267815066394 -5.530771386782 -69.798586453176 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 -681.9729 -681.9458 -681.4262 -531.2531 -531.1370 -530.8294 -530.6983 -530.6717 -530.5807 -530.3159 -530.2095 -530.1998 -192.3741 -35.8212 -34.5823 -34.4034 -31.5659 -31.2386 -30.9337 -30.7844 -30.6470 -30.4174 -30.3006 -30.0150 -29.9094 -17.8976 -17.6537 -17.2642 -16.7942 -16.6965 -16.5726 -16.4859 -16.4156 -16.1818 -16.1127 -15.9057 -15.3802 -15.0778 -13.9151 -13.6806 -13.3256 -13.2347 -13.0567 -12.8667 -12.7111 -12.4805 -12.3264 -12.2109 -12.0079 -11.7971 -11.5974 -11.5412 -11.3328 -11.0155 -10.6479 -10.5591 -10.3993 -10.3074 -10.2488 -10.0770 -9.9761 2.2319 3.0612 3.4477 3.4952 4.2401 4.6851 5.2013 5.7917 6.0486 6.5540 7.1040 7.4539 7.5104 8.1519 8.3018 8.7527 8.8253 9.1721 9.6045 9.9326 10.1853 10.8254 11.8036 12.4512 14.1683 14.9608 21.0997 22.1512 22.6852 22.9121 23.1462 23.2567 23.3648 23.5739 23.9180 24.0354 24.4289 24.8587 24.9742 25.5824 25.7039 26.0426 26.1331 26.4045 26.9980 27.2513 27.2881 27.4689 27.9606 28.1956 28.6087 28.8528 29.4717 29.6191 29.8981 30.5164 30.7524 31.1924 31.3758 31.4711 31.9696 31.9891 32.0967 32.2882 32.3614 32.8634 32.9475 33.3803 33.5122 33.8539 34.0585 34.3880 34.8999 35.0571 35.2365 35.5259 36.0436 36.3177 36.7535 36.9811 37.2923 37.5870 38.9827 39.5823 40.2948 41.0344 41.7748 42.0998 45.1158 45.9792 46.1827 46.8348 47.3076 47.5939 47.7101 47.7191 47.8193 47.9177 47.9460 48.0107 48.1012 48.1846 48.1922 48.3259 48.3966 48.4145 48.5602 48.6322 48.7316 48.8080 48.9207 49.0605 49.0887 49.3440 49.4556 49.8519 50.2555 50.7615 51.3788 51.9920 52.4422 52.8696 53.0392 53.4081 53.4707 53.8458 54.0892 54.6211 54.7442 56.2827 60.6998 66.2499 66.9678 67.2317 67.5300 67.8652 68.3750 68.6090 68.9858 69.2856 69.4579 69.7439 69.8285 73.1845 73.8378 74.0472 74.2917 74.5088 75.0724 76.5143 76.5975 77.8737 80.9235 82.7352 87.9472 89.0292 89.4926 270.4017 687.1141 689.3303 690.3393 691.9023 692.5625 694.3150 695.9805 696.0303 698.7215 890.0044 891.3670 899.1507 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.734511 -0.399956 -0.409631 -0.350384 -0.809700 0.526852 0.512163 0.456114 0.438817 0.467152 -0.888956 0.447758 -0.876729 0.443055 0.462841 0.476709 -0.870642 0.469383 -0.876609 0.439456 -0.879009 0.425807 -0.887990 0.434447 0.473581 -0.896365 0.441080 0.457821 -0.849063 0.460313 0.427173 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2655 9.4000 9.4096 9.3504 8.8097 0.4731 0.4878 0.5439 0.5612 0.5328 8.8890 0.5522 8.8767 0.5569 0.5372 0.5233 8.8706 0.5306 8.8766 0.5605 8.8790 0.5742 8.8880 0.5656 0.5264 8.8964 0.5589 0.5422 8.8491 0.5397 0.5728 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7345 -0.4000 -0.4096 -0.3504 -0.8097 0.5269 0.5122 0.4561 0.4388 0.4672 -0.8890 0.4478 -0.8767 0.4431 0.4628 0.4767 -0.8706 0.4694 -0.8766 0.4395 -0.8790 0.4258 -0.8880 0.4344 0.4736 -0.8964 0.4411 0.4578 -0.8491 0.4603 0.4272 3.6079 1.0115 1.0050 1.0635 1.8167 0.7416 0.7608 0.8107 0.7907 0.8066 1.6837 0.8133 1.6864 0.7872 0.8098 0.7989 1.6825 0.7939 1.6707 0.8029 1.6578 0.7997 1.6847 0.7928 0.8022 1.6592 0.8171 0.8141 1.6853 0.7988 0.7988 3.6079 1.0115 1.0050 1.0635 1.8167 0.7416 0.7608 0.8107 0.7907 0.8066 1.6837 0.8133 1.6864 0.7872 0.8098 0.7989 1.6825 0.7939 1.6707 0.8029 1.6578 0.7997 1.6847 0.7928 0.8022 1.6592 0.8171 0.8141 1.6853 0.7988 0.7988 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8687 0.8464 1.0288 0.7679 0.1017 0.4853 0.5067 0.2482 0.2454 0.6960 0.1140 0.7886 0.1687 0.6370 0.7171 0.6619 0.7821 0.6047 0.1452 0.1913 0.6836 0.7667 0.7984 0.7900 0.5926 0.2054 0.7305 0.6759 0.1387 0.7140 0.7991 0 1 0 2 0 3 0 4 1 17 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012940417 -1010.459125652688 0.67053 -1.42525 -0.75471 17.61704 -16.79374 0.82330 -0.89400 0.08285 -0.81116 1.38036 3.50859 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0548,-1.5478,-.2067;-1.4072,-1.7633,-.527;-.0118,-.6821,.9105;.5997,-2.7122,.0729;.603,-.8972,-1.3765;1.6456,-.9713,-1.4157;.2638,.0334,-1.6714;1.1599,2.0978,1.1039;-3.6342,.0558,-2.096;3.2161,1.1266,.7186;-.3095,1.3386,-2.0619;-1.2616,1.1697,-2.1408;3.074,-1.073,-1.4099;3.3217,-1.9246,-1.0399;-.2242,1.9644,-1.3092;3.4689,-.3744,-.8129;-2.9294,.3272,-1.5052;-2.5047,-.4861,-1.1879;1.8543,1.5996,1.5715;1.4244,.7749,1.8129;3.9713,.7552,.1985;4.4265,1.5008,-.1953;-.2915,2.8194,.2171;-.3281,3.7781,.202;-1.1848,2.5088,.557;-2.6412,1.9561,.8981;-2.9635,1.5124,.1012;-2.5972,1.2516,1.5766;-2.2879,-.222,2.5401;-1.458,-.5144,2.1426;-2.9006,-.9455,2.395; 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 1087.5424268946 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 1.971e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.0548,-1.5478,-.2067;-1.4072,-1.7633,-.527;-.0118,-.6821,.9105;.5997,-2.7122,.0729;.603,-.8972,-1.3765;1.6456,-.9713,-1.4157;.2638,.0334,-1.6714;1.1599,2.0978,1.1039;-3.6342,.0558,-2.096;3.2161,1.1266,.7186;-.3095,1.3386,-2.0619;-1.2616,1.1697,-2.1408;3.074,-1.073,-1.4099;3.3217,-1.9246,-1.0399;-.2242,1.9644,-1.3092;3.4689,-.3744,-.8129;-2.9294,.3272,-1.5052;-2.5047,-.4861,-1.1879;1.8543,1.5996,1.5715;1.4244,.7749,1.8129;3.9713,.7552,.1985;4.4265,1.5008,-.1953;-.2915,2.8194,.2171;-.3281,3.7781,.202;-1.1848,2.5088,.557;-2.6412,1.9561,.8981;-2.9635,1.5124,.1012;-2.5972,1.2516,1.5766;-2.2879,-.222,2.5401;-1.458,-.5144,2.1426;-2.9006,-.9455,2.395; -1010.55486599 1087.54242689 -2098.09729288 -3567.86719868 1469.76990579 -2015.01724103 1004.46237504 2.00606542 61.000037082198 61.000037082198 122.000074164395 -64.267804874110 -5.530770961108 -69.798575835218 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 -681.9724 -681.9459 -681.4267 -531.2525 -531.1382 -530.8299 -530.6997 -530.6704 -530.5810 -530.3146 -530.2079 -530.1982 -192.3741 -35.8213 -34.5823 -34.4035 -31.5662 -31.2385 -30.9337 -30.7843 -30.6471 -30.4171 -30.3004 -30.0146 -29.9090 -17.8977 -17.6540 -17.2641 -16.7942 -16.6967 -16.5727 -16.4856 -16.4151 -16.1817 -16.1124 -15.9053 -15.3803 -15.0779 -13.9149 -13.6806 -13.3254 -13.2347 -13.0567 -12.8666 -12.7110 -12.4805 -12.3264 -12.2108 -12.0079 -11.7970 -11.5975 -11.5410 -11.3330 -11.0153 -10.6480 -10.5591 -10.3994 -10.3074 -10.2484 -10.0766 -9.9754 2.2319 3.0613 3.4477 3.4952 4.2401 4.6852 5.2014 5.7917 6.0486 6.5540 7.1040 7.4540 7.5104 8.1522 8.3019 8.7527 8.8254 9.1722 9.6045 9.9328 10.1853 10.8252 11.8034 12.4512 14.1682 14.9607 21.0997 22.1512 22.6853 22.9122 23.1462 23.2566 23.3648 23.5740 23.9182 24.0355 24.4291 24.8589 24.9743 25.5825 25.7039 26.0427 26.1330 26.4047 26.9981 27.2515 27.2882 27.4691 27.9607 28.1957 28.6087 28.8528 29.4717 29.6192 29.8981 30.5163 30.7525 31.1924 31.3759 31.4712 31.9695 31.9891 32.0968 32.2884 32.3615 32.8634 32.9474 33.3804 33.5124 33.8538 34.0586 34.3881 34.8999 35.0571 35.2366 35.5258 36.0438 36.3178 36.7535 36.9811 37.2922 37.5871 38.9827 39.5823 40.2948 41.0344 41.7747 42.0998 45.1157 45.9791 46.1826 46.8349 47.3075 47.5939 47.7102 47.7192 47.8194 47.9176 47.9460 48.0107 48.1013 48.1846 48.1923 48.3261 48.3967 48.4148 48.5604 48.6325 48.7318 48.8084 48.9208 49.0605 49.0887 49.3442 49.4560 49.8517 50.2556 50.7617 51.3789 51.9920 52.4422 52.8697 53.0392 53.4083 53.4708 53.8459 54.0894 54.6212 54.7442 56.2826 60.6996 66.2499 66.9678 67.2316 67.5303 67.8655 68.3752 68.6088 68.9860 69.2857 69.4582 69.7438 69.8285 73.1844 73.8379 74.0476 74.2919 74.5091 75.0728 76.5143 76.5975 77.8736 80.9232 82.7350 87.9472 89.0291 89.4925 270.4017 687.1146 689.3308 690.3397 691.9022 692.5630 694.3160 695.9808 696.0309 698.7207 890.0046 891.3667 899.1507 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.734518 -0.399957 -0.409625 -0.350387 -0.809717 0.526859 0.512166 0.456106 0.438813 0.467145 -0.888936 0.447749 -0.876751 0.443064 0.462836 0.476714 -0.870634 0.469379 -0.876587 0.439445 -0.878992 0.425800 -0.888001 0.434451 0.473579 -0.896341 0.441071 0.457814 -0.849067 0.460313 0.427173 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2655 9.4000 9.4096 9.3504 8.8097 0.4731 0.4878 0.5439 0.5612 0.5329 8.8889 0.5523 8.8768 0.5569 0.5372 0.5233 8.8706 0.5306 8.8766 0.5606 8.8790 0.5742 8.8880 0.5655 0.5264 8.8963 0.5589 0.5422 8.8491 0.5397 0.5728 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7345 -0.4000 -0.4096 -0.3504 -0.8097 0.5269 0.5122 0.4561 0.4388 0.4671 -0.8889 0.4477 -0.8768 0.4431 0.4628 0.4767 -0.8706 0.4694 -0.8766 0.4394 -0.8790 0.4258 -0.8880 0.4345 0.4736 -0.8963 0.4411 0.4578 -0.8491 0.4603 0.4272 3.6079 1.0115 1.0051 1.0635 1.8167 0.7416 0.7608 0.8107 0.7907 0.8066 1.6837 0.8133 1.6864 0.7872 0.8098 0.7989 1.6825 0.7939 1.6707 0.8029 1.6578 0.7997 1.6847 0.7928 0.8023 1.6593 0.8171 0.8141 1.6853 0.7988 0.7988 3.6079 1.0115 1.0051 1.0635 1.8167 0.7416 0.7608 0.8107 0.7907 0.8066 1.6837 0.8133 1.6864 0.7872 0.8098 0.7989 1.6825 0.7939 1.6707 0.8029 1.6578 0.7997 1.6847 0.7928 0.8023 1.6593 0.8171 0.8141 1.6853 0.7988 0.7988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8687 0.8464 1.0288 0.7679 0.1017 0.4853 0.5067 0.2482 0.2454 0.6960 0.1140 0.7886 0.1687 0.6370 0.7171 0.6619 0.7821 0.6046 0.1452 0.1913 0.6836 0.7668 0.7984 0.7900 0.5926 0.2055 0.7305 0.6759 0.1387 0.7140 0.7991 0 1 0 2 0 3 0 4 1 17 4 5 4 6 5 12 6 10 7 18 7 22 8 16 9 18 9 20 10 11 10 14 12 13 12 15 14 22 15 20 16 17 18 19 20 21 22 23 22 24 24 25 25 26 25 27 27 28 28 29 28 30 -0.012940417 -1010.459120162363 0.67053 -1.42525 -0.75472 17.61704 -16.79370 0.82334 -0.89400 0.08281 -0.81120 1.38040 3.50871