Orca 3.0.1 RELEASE 1 2 3 4 14s9p5d1f 11s5p1d 11s5p1d 5s 9s5p3d1f 4s3p1d 4s3p1d 3s 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 Ni O O O N N N N H H H H H H H H H H H H H H H H H H 1 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 162.71839999999997 Method DFT(GTOs) Exchange TPSS Correlation TPSS LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.100000 ScalDFX 0.900000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 NL short-range parameter 5.200000 IntName run HFTyp UHF Charge 2 Mult 3 NEL 96 Dim 226 ENuc 851.6915566418 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR 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 500 SCFMode Direct Integral package LIBINT DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 4.451e-03 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 0.009 sec Total time needed 0.026 sec 2 3 TPSSh 6-311G* TightSCF PAL NPROCS 8 END scf MaxIter 500 eprnmr gtensor 1 Dtensor ssandso 162.71839999999997 -1963.32877536 851.69155664 -2815.02033201 -4386.14503064 1571.12469863 -3924.96229601 1961.63352064 2.00086421 48.999721993376 46.999720813859 95.999442807235 -107.585234787153 -3.554391853236 -111.139626640389 2.002400 1.0 2.000000 0.002400 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 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34.7587 35.1458 36.6814 38.9468 42.0290 42.4042 42.5742 42.8529 43.6260 43.7193 43.9313 44.4009 44.6062 44.8893 45.6935 45.7245 46.1598 46.2417 46.4212 46.6739 46.9098 48.6653 49.4056 49.9385 50.2130 50.4747 50.6604 50.9965 52.1360 53.7507 55.2357 57.5789 60.2433 61.3944 65.3106 66.7915 66.9580 67.0137 67.1304 67.4591 67.8323 67.9812 68.0867 68.3789 69.1410 69.3075 70.6807 70.8002 71.3650 72.4512 73.7742 78.2802 78.4805 80.3142 85.0454 87.0425 87.1054 87.5555 87.9447 88.0347 88.3134 88.4715 89.0296 89.2050 93.7682 96.4942 97.0235 97.9170 99.0641 100.0080 100.4122 102.3983 102.8562 103.2465 104.3192 105.0411 105.7445 122.3579 123.3749 126.3298 128.0337 129.0254 129.3652 130.9814 132.2659 133.2743 171.6401 172.3286 174.5654 176.6928 179.2267 222.2598 222.8364 227.3765 801.0683 954.7954 955.3678 956.7886 956.9147 973.0824 973.3675 976.6727 1350.5270 1351.0348 1351.8710 4407.5849 23002.9639 UP 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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5.5457 5.8940 6.5480 7.5629 8.1344 8.9548 9.7480 10.6796 10.9015 11.0794 13.2338 13.6186 13.7467 14.4327 14.7403 15.2556 15.4726 16.2964 16.8042 16.9204 17.2583 17.9426 18.5189 18.8014 19.2249 21.5819 23.3063 23.7179 25.2195 25.4901 28.8372 30.0727 31.3505 32.9499 34.2594 35.4402 35.9514 37.3711 39.7255 42.1340 42.5184 42.6746 42.9523 43.7429 43.7867 44.0241 44.4657 44.6556 44.9505 45.7622 45.8016 46.2349 46.3418 46.5432 46.7909 47.0331 48.9047 49.4942 50.0846 50.2394 50.4972 50.7790 51.0756 52.2442 54.0608 55.4037 57.7386 60.3351 61.7690 65.4296 66.8636 67.0022 67.0516 67.1615 67.5067 67.8872 68.1149 68.2197 68.4057 69.2643 69.4547 70.8648 71.0434 71.5426 72.5756 73.8609 78.3013 78.5947 80.3397 85.2556 87.2543 88.1062 88.3669 88.7327 89.0666 89.3410 89.9607 90.1040 91.1793 94.6065 96.7276 97.2411 98.2522 99.2165 100.2438 100.5669 102.5076 103.0467 103.3527 104.7151 105.1994 105.9051 122.3790 123.4362 126.3475 128.0592 129.0790 129.4948 131.0043 132.2936 133.3658 172.7595 173.4558 175.7730 179.7003 182.1712 224.2677 224.8833 229.3539 803.2359 954.8930 955.4462 956.8356 956.9798 974.8437 975.1189 978.4069 1350.5781 1351.0512 1351.9052 4408.9084 23003.4210 DOWN 2.0000000 2.0000000 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 Ni O O O N N N N H H H H H H H H H H H H H H H H H H 1.512882 -0.834016 -0.853473 -0.856230 -1.065509 -1.032963 -1.075106 -1.086721 0.454094 0.441883 0.462012 0.446818 0.464215 0.451621 0.380527 0.366125 0.387624 0.367887 0.381300 0.356721 0.401104 0.405898 0.392315 0.389566 0.372930 0.368498 1.751877 0.037422 0.003937 0.007164 0.028955 0.045965 0.052802 0.049812 0.006156 0.006748 0.000570 0.000359 0.000375 0.000294 0.004852 0.027890 -0.001004 -0.001303 -0.004055 -0.006295 -0.002393 -0.002559 -0.001609 -0.000949 -0.002453 -0.002557 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 Ni O O O N N N N H H H H H H H H H H H H H H H H H H 1.300973 -0.507804 -0.522825 -0.512844 -0.556972 -0.547807 -0.538324 -0.551093 0.280617 0.298412 0.288365 0.304535 0.279770 0.301015 0.224085 0.244558 0.207125 0.220365 0.217450 0.221339 0.227010 0.236073 0.213495 0.219628 0.225393 0.227462 1.728451 0.049311 0.005530 0.008277 0.031725 0.053243 0.053723 0.051503 0.004432 0.004863 0.000323 0.000209 0.000202 0.000168 0.003418 0.021515 -0.000678 -0.000869 -0.003023 -0.004700 -0.001362 -0.001526 -0.000955 -0.000506 -0.001593 -0.001683 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 Ni O O O N N N N H H H H H H H H H H H H H H H H H H 26.4871 8.8340 8.8535 8.8562 8.0655 8.0330 8.0751 8.0867 0.5459 0.5581 0.5380 0.5532 0.5358 0.5484 0.6195 0.6339 0.6124 0.6321 0.6187 0.6433 0.5989 0.5941 0.6077 0.6104 0.6271 0.6315 28.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 7.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.5129 -0.8340 -0.8535 -0.8562 -1.0655 -1.0330 -1.0751 -1.0867 0.4541 0.4419 0.4620 0.4468 0.4642 0.4516 0.3805 0.3661 0.3876 0.3679 0.3813 0.3567 0.4011 0.4059 0.3923 0.3896 0.3729 0.3685 2.7589 1.6413 1.6726 1.6602 2.6846 2.7129 2.7306 2.7173 0.7806 0.7918 0.7626 0.7806 0.7604 0.7761 0.8300 0.8388 0.8290 0.8455 0.8289 0.8493 0.8241 0.8189 0.8154 0.8161 0.8338 0.8361 1.2410 1.6392 1.6726 1.6601 2.6836 2.7098 2.7276 2.7148 0.7806 0.7918 0.7626 0.7806 0.7604 0.7761 0.8300 0.8380 0.8290 0.8455 0.8289 0.8492 0.8241 0.8189 0.8154 0.8161 0.8338 0.8361 1.5179 0.0021 0.0000 0.0001 0.0011 0.0031 0.0029 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1165 0.1037 0.1101 0.1564 0.2255 0.2299 0.2244 0.7386 0.7467 0.7465 0.7639 0.7449 0.7604 0.8296 0.8099 0.8270 0.8259 0.8057 0.8255 0.8067 0.8166 0.8329 0.8008 0.8143 0.8314 0 1 0 2 0 3 0 4 0 5 0 6 0 7 1 8 1 9 2 10 2 11 3 12 3 13 4 14 4 16 4 17 5 15 5 18 5 19 6 20 6 22 6 24 7 21 7 23 7 25 QR-MO GENERATION Dim = 226 Mult = 3 NEl = 96 N(DOMO) = 47 N(SOMO) = 2 N(VMO) = 177 -1963.328775364669 -0.20575 -0.07484 -0.28059 0.01692 -0.32714 -0.31022 -0.18797 -0.07061 -0.25857 0.49176 1.24996 2.1063212 -0.0019141 0.0002094 -0.0020171 2.0858974 -0.0001702 0.0002001 -0.0001514 2.1300879 2.1074355 0.1051163 2.0023193 2.0023193 2.0023193 -0.0009864 -0.0009864 -0.0009864 0.0003949 0.0003999 0.0003964 0.0839817 0.1047738 0.1283611 2.0857095 2.1065066 2.1300904 0.0833903 0.1041874 0.1277711 -0.0948889 0.9954477 0.0089469 -0.0948889 0.9954477 0.0089469 -0.0948889 0.9954477 0.0089469 3.654390 0.049812 -0.002390 0.049812 3.097964 0.014636 -0.002390 0.014636 3.077060 3.068368 3.102230 3.658816 0.046395 0.075291 0.996082 -0.504454 -0.858899 0.088418 0.862191 -0.506580 -0.001868 1 0 2 0.573517 0.029522 SPIN-SPIN-PART -0.014548 -0.015510 -0.006000 -0.015510 0.029936 -0.004370 -0.006000 -0.004370 -0.015388 Coulomb 0.061186 -0.012466 0.002087 -0.012466 -0.074025 -0.001040 0.002087 -0.001040 0.012839 Exchange -0.075733 -0.003044 -0.008087 -0.003044 0.103961 -0.003330 -0.008087 -0.003330 -0.028227 One-Center (AA|AA): -0.054561 -0.009478 -0.006227 -0.009478 0.065120 -0.003257 -0.006227 -0.003257 -0.010559 Two-Center-Coulomb (AA|BB): 0.009386 0.011157 0.001683 0.011157 -0.010867 -0.001409 0.001683 -0.001409 0.001481 Two-Center-Exchange (AB|BA): 0.000896 -0.000241 0.000005 -0.000241 -0.001075 0.000020 0.000005 0.000020 0.000179 Two-Center-hybrid (AA|AB): 0.031641 -0.011797 -0.000948 -0.011797 -0.028872 0.000054 -0.000948 0.000054 -0.002770 Three-Center-Coulomb (AA|BC): -0.000525 -0.004279 -0.000728 -0.004279 0.005031 0.000593 -0.000728 0.000593 -0.004506 Three-Center-Exchange (AB|AC): -0.001302 -0.000772 0.000166 -0.000772 0.000856 -0.000284 0.000166 -0.000284 0.000446 Four-Center (AB|CD): -0.000082 -0.000101 0.000049 -0.000101 -0.000258 -0.000087 0.000049 -0.000087 0.000340 ALPHA-PART -523.946445 -0.028249 -0.002247 -0.028429 -525.354499 0.000137 -0.002224 0.000236 -522.251776 BETA-PART -540.540463 0.103394 -0.049746 0.095824 -539.222160 0.015239 -0.052446 0.018536 -543.609441 ALPHA->BETA-PART 538.796121 0.003909 0.064633 0.006933 538.131124 -0.005090 0.067200 -0.005946 539.505354 BETA->ALPHA-PART 529.359725 -0.009022 -0.008915 -0.009005 529.513564 0.006191 -0.008921 0.006181 529.448310 SPIN-SPIN|Coulomb|Exchange|1-center|2-center-Coulomb|2-center-Exchange|2-center-Hybrid|3-center-Coulomb|3-center_Exchange|4-center|SPIN-ORBIT|SOMO->VMO (alpha->alpha)|DOMO->SOMO (beta ->beta )|SOMO->SOMO (alpha->beta )|DOMO->VMO (beta ->alpha) -0.02536 0.08689 -0.11225 -0.083 0.017 0.001 0.044 -0.002 -0.002 -0.000 0.600 -0.167 0.917 -0.029 -0.122 0.00826 -0.02146 0.02972 0.016 -0.005 -0.000 -0.006 0.003 -0.000 -0.000 0.007 -0.751 1.080 -0.343 0.022