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:-.6483,-1.0867,-.0003;2.3783,.5143,-.0001;.7641,-1.1306,-.0006;-1.0516,.179,.0002;-.0005,1.0135,0;1.19,.1449,.0008;-2.5214,.4201,0;-.0115,2.0923,-.0004;-2.7281,1.4897,.002;-3.0046,-.0167,.878;-3.0039,-.0132,-.88; 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 283.1107084498 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 8.818e-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:-.6483,-1.0867,-.0003;2.3783,.5143,-.0001;.7641,-1.1306,-.0006;-1.0516,.179,.0002;-.0005,1.0135,0;1.19,.1449,.0008;-2.5214,.4201,0;-.0115,2.0923,-.0004;-2.7281,1.4897,.002;-3.0046,-.0167,.878;-3.0039,-.0132,-.88; -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:-.6483,-1.0867,-.0003;2.3783,.5143,-.0001;.7641,-1.1306,-.0006;-1.0516,.179,.0002;-.0005,1.0135,0;1.19,.1449,.0008;-2.5214,.4201,0;-.0115,2.0923,-.0004;-2.7281,1.4897,.002;-3.0046,-.0167,.878;-3.0039,-.0132,-.88; -360.05644022 283.11070845 -643.16714867 -1061.58813785 418.42098918 -718.78392932 358.72748910 2.00370463 25.999960889527 25.999960889527 51.999921779055 -32.996137580530 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 0.0000 0.0000 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-28.6523 -24.5005 -20.7732 -19.6989 -18.1653 -14.0471 -12.7262 -11.4536 -11.2379 -10.1844 -9.6672 -9.5374 -8.3281 -7.6773 -6.9998 -5.4130 -4.4156 -3.3653 -2.5830 6.5635 6.9986 7.9042 8.8163 8.9352 9.3664 10.0347 10.2114 10.6076 11.2897 11.4568 11.7319 12.7536 13.2603 13.3551 14.9252 15.1558 15.1644 15.5277 15.5325 15.7355 16.3858 16.8792 17.4584 17.7882 17.8087 18.0293 18.8603 19.6579 19.9234 20.2958 20.6168 21.2603 21.2732 21.5814 22.2428 22.5923 23.6188 24.0975 24.3582 25.4346 26.0369 26.1884 26.8457 28.0333 28.3195 28.7764 29.0395 30.0569 30.8439 31.1810 31.5586 32.5366 33.0143 33.2901 33.6769 34.1317 35.0589 35.8297 36.2339 37.7063 38.0786 38.4861 39.0992 40.4162 40.7416 41.1742 41.6546 42.1883 42.9769 44.0083 44.8545 44.8635 45.2957 45.4942 46.0706 47.3133 47.4419 47.8790 48.4404 50.3039 50.6129 51.1786 51.3077 53.8059 54.5849 54.7432 55.6924 56.5497 57.0562 58.5265 59.6058 59.7313 61.6035 62.5922 63.0466 63.8549 64.9907 65.2062 66.3611 66.9098 68.9602 69.8400 70.7011 71.0984 72.0463 72.3234 73.6027 73.8778 74.6501 76.0895 76.4063 78.6752 78.7094 79.0686 80.3990 81.4463 81.5584 82.2404 82.4058 84.2245 84.6138 85.1558 85.7837 86.8931 87.3604 87.4906 87.7934 88.7943 89.3832 90.0036 90.4662 91.1774 91.6083 92.5287 92.5986 92.8887 93.7152 93.8082 95.7849 95.8608 96.4633 96.7137 96.9540 97.3249 99.0553 99.1647 100.3359 100.5673 100.7897 101.5605 102.0303 102.8097 103.4583 103.5169 105.0649 105.3694 106.2991 107.7852 108.7422 108.8306 110.7600 111.1625 111.9588 112.3146 112.3558 113.4124 114.8858 114.9860 115.7312 116.2901 116.9231 117.5725 118.3576 118.8978 120.0587 120.3944 122.0720 123.4367 123.9754 125.7497 125.7782 127.3137 128.4363 128.4975 130.7150 130.8678 133.1254 133.2527 134.3921 136.2915 136.9777 137.1577 138.0341 138.3860 139.3348 141.8841 142.3157 142.6374 144.1243 146.1287 147.0976 147.5689 147.9047 148.9572 149.7096 151.4250 151.5818 152.1398 152.2332 152.6357 153.2592 156.0164 156.8283 157.3377 159.3909 159.8568 160.9776 162.1161 162.4117 166.3779 167.1971 167.4620 169.0541 174.2090 176.2386 181.8129 182.9133 185.0760 187.4632 188.9987 190.3911 193.4274 194.6310 195.9704 196.9719 201.1999 202.8389 205.0019 218.8134 629.6623 645.7878 646.2630 648.8095 881.4600 1204.3676 1208.9350 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 O O N C C C C H H H H -0.201544 -0.573988 -0.283541 0.181021 -0.317559 0.155601 -0.256075 0.066026 0.073605 0.078234 0.078218 0 1 2 3 4 5 6 7 8 9 10 O O N C C C C H H H H 8.2015 8.5740 7.2835 5.8190 6.3176 5.8444 6.2561 0.9340 0.9264 0.9218 0.9218 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 -0.2015 -0.5740 -0.2835 0.1810 -0.3176 0.1556 -0.2561 0.0660 0.0736 0.0782 0.0782 2.1195 1.9654 2.5045 3.7943 3.7357 4.6656 3.9860 1.0160 1.0058 0.9979 0.9978 2.1195 1.9654 2.5045 3.7943 3.7357 4.6656 3.9860 1.0160 1.0058 0.9979 0.9978 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8013 1.1786 1.9302 0.1197 1.5948 1.6256 0.9270 1.1117 0.9945 1.0014 0.9874 0.9872 0 2 0 3 1 5 2 3 2 5 3 4 3 6 4 5 4 7 6 8 6 9 6 10 -0.002213035 -360.058653254556 -8.21343 5.31330 -2.90014 3.32957 -2.57323 0.75634 -0.00030 0.00091 0.00060 2.99714 7.61812