Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 O O N C C C C H H H H 1 1 2 3 3 3 3 4 4 4 4 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.2,6.1/rA:11nOO1N2C3C3C3CHHHH/rB:;s1;s1;s4;s2s3s5;s4;s5;s7;s7;s7;/rC:-.6513,-1.0762,.0018;2.3819,.5012,.0002;.7536,-1.1305,.0027;-1.0501,.1919,-.001;.0073,1.0194,-.0018;1.1903,.143,-.0007;-2.5244,.4252,.0007;.006,2.0985,-.003;-3.0648,-.5218,-.0223;-2.8411,1.0094,-.8659;-2.8469,.9694,.8911; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 387 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 52 Dim 273 ENuc 283.1889390655 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 8.222e-05 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 8 8 7 6 6 6 6 1 1 1 1 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.2,6.1/rA:11nOO1N2C3C3C3CHHHH/rB:;s1;s1;s4;s2s3s5;s4;s5;s7;s7;s7;/rC:-.6513,-1.0762,.0018;2.3819,.5012,.0002;.7536,-1.1305,.0027;-1.0501,.1919,-.001;.0073,1.0194,-.0018;1.1903,.143,-.0007;-2.5244,.4252,.0007;.006,2.0985,-.003;-3.0648,-.5218,-.0223;-2.8411,1.0094,-.8659;-2.8469,.9694,.8911; -1 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 94.0483 AuxInfo=1/0/N:7,5,4,6,3,2,1/CRV:2.3,3.3,4.3,5.2,6.1/rA:11nOO1N2C3C3C3CHHHH/rB:;s1;s1;s4;s2s3s5;s4;s5;s7;s7;s7;/rC:-.6513,-1.0762,.0018;2.3819,.5012,.0002;.7536,-1.1305,.0027;-1.0501,.1919,-.001;.0073,1.0194,-.0018;1.1903,.143,-.0007;-2.5244,.4252,.0007;.006,2.0985,-.003;-3.0648,-.5218,-.0223;-2.8411,1.0094,-.8659;-2.8469,.9694,.8911; -360.05504329 283.18893907 -643.24398236 -1061.74964732 418.50566496 -718.78492321 358.72987992 2.00369404 25.999986951733 25.999986951733 51.999973903466 -32.996910095777 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-275.9184 -274.3889 -28.7269 -24.4849 -20.7737 -19.6602 -18.1713 -14.0614 -12.7049 -11.4914 -11.2243 -10.0953 -9.7480 -9.5138 -8.3526 -7.6684 -6.9998 -5.4064 -4.3652 -3.3525 -2.5671 6.5288 6.9768 8.3292 8.4099 8.8054 9.3395 10.0035 10.4827 10.5262 10.8731 11.5969 12.4160 12.7356 13.1222 13.2033 14.5902 14.7994 15.1794 15.3123 15.7870 16.0638 16.2793 16.7401 17.3272 17.8457 18.0309 18.3153 19.0503 19.7362 19.8036 20.1818 20.9860 21.2634 21.5244 21.8803 22.1562 22.4189 23.4920 24.0524 24.4194 24.9861 26.0575 26.1251 27.1510 27.2322 27.7406 29.5204 29.6588 29.8669 30.9397 31.7524 32.0306 32.2124 32.6776 32.8081 33.6707 34.0238 35.0069 35.2380 35.9338 37.8606 38.1258 38.2369 38.2692 40.2371 41.4339 41.6320 41.9306 43.1885 43.3077 43.6853 44.3171 45.4083 45.5167 45.7476 46.2589 47.3332 47.4642 48.3155 48.4130 49.8749 49.9650 51.0072 51.9936 53.3579 54.4060 54.6704 55.5740 56.4929 57.5705 58.0842 59.1759 59.8144 61.9055 62.3750 64.0931 64.4453 64.7192 64.8915 65.7650 66.5011 68.1363 69.1637 70.7367 71.3106 71.3915 72.9454 73.8299 74.2528 75.2790 75.7883 76.3298 78.5218 79.2839 79.5878 79.9818 80.8557 81.8603 82.1424 83.4394 83.8468 84.8472 84.9995 85.6140 87.0906 87.3236 87.6578 87.8598 88.5935 89.4628 89.6816 90.7894 91.2219 91.4721 91.7082 92.5296 93.1416 94.4707 94.6171 95.4318 95.9820 96.2609 96.6109 96.8754 97.5364 98.9160 99.1231 100.1938 100.3233 101.2668 101.6268 101.6992 102.6861 103.7718 103.8541 105.5044 105.9577 106.3690 108.2203 108.7486 109.2979 110.6213 111.4595 111.6215 112.7986 113.0310 113.2759 114.0110 114.9855 115.5909 116.3158 116.5362 117.6599 117.8331 118.5713 120.6910 120.6930 121.6626 123.0557 124.9703 126.1779 126.2209 127.6997 127.9449 128.2160 129.0321 130.9841 132.8301 133.8238 134.7619 135.6247 136.9299 137.2623 138.0757 138.2732 139.8846 141.8145 142.0537 142.4606 144.1351 146.0956 146.8200 147.9942 148.1934 148.9516 150.8144 151.1670 151.5097 151.9771 152.1358 153.0637 153.1988 156.0986 156.2027 157.4167 158.8665 159.4751 161.2510 162.4588 162.9858 166.5313 167.5400 167.6882 169.4592 174.3314 176.2409 181.8676 182.9303 184.9952 187.3397 189.0848 190.3588 193.6070 194.6538 196.1099 197.0669 201.2528 202.8549 205.5166 219.1405 629.7984 645.0549 646.2716 649.7661 881.4792 1204.4686 1209.2320 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 O O N C C C C H H H H -0.188067 -0.574019 -0.283490 0.175324 -0.330493 0.156003 -0.255832 0.065541 0.081322 0.076774 0.076935 0 1 2 3 4 5 6 7 8 9 10 O O N C C C C H H H H 8.1881 8.5740 7.2835 5.8247 6.3305 5.8440 6.2558 0.9345 0.9187 0.9232 0.9231 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.1881 -0.5740 -0.2835 0.1753 -0.3305 0.1560 -0.2558 0.0655 0.0813 0.0768 0.0769 2.1298 1.9664 2.5086 3.8021 3.7386 4.6656 3.9194 1.0188 1.0179 0.9985 0.9973 2.1298 1.9664 2.5086 3.8021 3.7386 4.6656 3.9194 1.0188 1.0179 0.9985 0.9973 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8106 1.1761 1.9330 0.1279 1.5876 1.6529 0.9060 1.1160 0.9966 1.0051 0.9875 0.9859 0 2 0 3 1 5 2 3 2 5 3 4 3 6 4 5 4 7 6 8 6 9 6 10 -0.002203696 -360.057246987372 -8.21018 5.29479 -2.91539 3.32389 -2.57472 0.74916 -0.00141 -0.00028 -0.00170 3.01011 7.65109