Orca 5.0.4 RELEASE 1 2 3 15s8p3d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 C F F C H H H H 1 2 2 1 3 3 3 3 62.0182064 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/rA:8nCFFCHHHH/rB:s1;s1;s1;s1;s4;s4;s4;/rC:.0469,-.3012,-.2056;.5671,-.4153,1.0456;.5904,.8125,-.7634;-1.4494,-.1883,-.1422;.3857,-1.1607,-.7894;-1.7521,.6562,.4763;-1.8764,-1.0972,.2796;-1.8618,-.0531,-1.141; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.690000 ScalDFX 0.310000 ScalDFC 0.540000 ScalLDAC 0.540000 Perturbative correction 1.000000 Density functional embedding theory OFF NL short-range parameter 12.000000 RI-approximation to the Coulomb term is turned on functions 240 RIJ-COSX (HFX calculated with COS-X)) on IntName C2F2H4_sp_orca HFTyp RHF Charge 0 Mult 1 NEL 34 Dim 348 ENuc 132.5761143053 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-05 Converg. threshold II (energy diff.) 1.000e-08 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.098e-04 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 0.031 sec 6 9 9 6 1 1 1 1 62.0182064 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/rA:8nCFFCHHHH/rB:s1;s1;s1;s1;s4;s4;s4;/rC:.0469,-.3012,-.2056;.5671,-.4153,1.0456;.5904,.8125,-.7634;-1.4494,-.1883,-.1422;.3857,-1.1607,-.7894;-1.7521,.6562,.4763;-1.8764,-1.0972,.2796;-1.8618,-.0531,-1.141; 0 1 SP DSD-BLYP D3BJ def2-QZVPP def2-QZVPP/C def2/J TightSCF output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 62.0182064 AuxInfo=1/0/N:4,1,2,3/E:(3,4)/rA:8nCFFCHHHH/rB:s1;s1;s1;s1;s4;s4;s4;/rC:.0469,-.3012,-.2056;.5671,-.4153,1.0456;.5904,.8125,-.7634;-1.4494,-.1883,-.1422;.3857,-1.1607,-.7894;-1.7521,.6562,.4763;-1.8764,-1.0972,.2796;-1.8618,-.0531,-1.141; -277.75238765 132.57611431 -410.32850195 -646.92586637 236.59736442 -554.92050981 277.16812217 2.00210798 16.999996580798 16.999996580798 33.999993161596 -9.940830024763 -0.648283384660 -10.589113409422 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 2.0000 2.0000 2.0000 2.0000 2.0000 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -698.8991 -698.8961 -299.2503 -294.9053 -40.8989 -39.2391 -25.8366 -21.8922 -18.8861 -18.4753 -17.5726 -15.7080 -14.8900 -14.8622 -13.8571 -13.7224 -12.3507 2.0066 2.5922 3.4265 3.7263 4.1382 4.5543 4.6338 5.4013 5.5467 6.9775 8.8962 8.9633 9.4679 10.1379 10.6408 10.8739 10.9213 11.2199 11.6688 12.9844 13.2205 13.9222 14.4020 14.9702 16.7267 17.2725 17.5091 18.5674 18.7725 19.7398 20.6818 21.4385 21.8806 22.0512 22.6258 23.4552 24.2556 24.7344 25.0772 25.5512 26.0304 26.4427 27.0775 27.7847 28.1410 30.3376 30.3690 30.9249 32.9260 33.0603 34.3909 35.4561 35.6921 35.9687 36.6219 36.7924 40.4474 41.0632 41.5652 43.7934 45.7849 48.4971 49.2208 49.8444 49.8646 50.4349 51.0376 51.2234 51.5741 52.2071 53.0986 53.6835 55.5035 55.8878 56.5009 56.5665 57.5047 57.7093 57.7412 58.6457 58.8955 59.2375 59.5303 60.0026 60.0791 60.3578 60.9486 61.2750 62.0158 64.1004 64.2260 65.6855 67.0297 67.1161 70.5642 71.0444 71.3326 71.7363 72.1050 73.1879 74.4050 76.2030 76.5601 77.4297 77.7913 78.2812 80.0054 80.1852 81.3876 81.4908 82.5202 83.5002 83.6239 84.3975 85.2095 85.9679 87.1490 88.1042 88.9045 89.2957 91.9658 93.4485 95.2378 96.5493 98.1412 98.5237 100.2277 100.3635 102.0243 103.1395 103.9317 105.4367 106.6695 109.7919 109.9073 109.9635 117.3327 117.7569 118.1783 120.6793 121.6104 122.4717 124.0939 124.2471 125.7505 126.4935 129.8713 131.2585 132.6050 135.9234 136.5045 137.0967 138.9083 143.0932 144.6931 145.6423 149.1848 149.5766 149.9330 151.3524 153.4353 154.4312 154.7605 155.4618 155.7456 156.3410 158.7614 159.9561 160.3468 160.8325 161.3511 163.1640 164.3301 164.4092 165.1214 165.4853 165.8312 166.5058 166.6082 167.6482 168.8845 169.2117 171.0918 171.4663 172.9663 173.2139 174.1390 174.4285 175.5077 175.8798 176.1817 177.2916 178.6490 178.9143 179.7028 179.8697 183.2081 183.9340 184.0121 184.8343 185.6287 185.9300 188.5543 188.7337 189.7569 189.8764 190.2850 193.6403 194.0878 194.8618 195.1439 196.7750 198.5798 198.9356 201.4377 202.3354 202.5811 204.1310 204.8016 208.2893 208.5298 208.6489 209.8645 211.1076 211.6674 212.5814 212.9710 213.8754 215.1104 215.2600 215.3895 216.8223 217.4457 219.2193 219.6397 220.2007 222.3738 224.8941 225.1864 226.6233 232.0483 232.4303 233.2664 233.9629 234.3811 234.6403 235.9429 236.1567 237.3070 239.0401 240.2149 240.5061 245.1932 245.6056 248.3932 249.5862 250.4174 250.6584 251.3122 251.5093 256.2772 259.4714 262.9046 267.5109 270.3481 270.6720 274.2808 274.7084 274.9529 275.9798 278.0652 282.8059 287.8523 288.8757 294.1219 319.4489 319.5154 319.5245 319.5969 319.9475 320.9036 321.3985 321.5722 324.4350 325.9854 327.5762 328.2303 329.7297 331.0208 331.9324 337.3023 337.4111 339.9057 339.9844 342.8545 356.4678 368.6447 408.1656 408.3627 409.7829 409.9805 413.7149 414.4425 418.5382 418.8016 420.0369 425.7852 433.5524 435.4362 435.7466 436.6859 443.1530 445.1625 446.6010 447.7364 453.6987 454.3457 457.3148 457.4279 465.8986 466.0022 466.6747 469.4970 792.8701 806.5434 1504.4050 1514.6893 4054.1990 4069.5436 7820.8611 7833.5706 -0.0000000 0 1 2 3 4 5 6 7 C F F C H H H H 0.503090 -0.313543 -0.313184 -0.166980 0.051000 0.086026 0.075271 0.078319 0 1 2 3 4 5 6 7 C F F C H H H H -0.665173 0.333761 0.334873 0.232223 -0.071214 -0.054503 -0.054971 -0.054996 0 1 2 3 4 5 6 7 C F F C H H H H 5.4969 9.3135 9.3132 6.1670 0.9490 0.9140 0.9247 0.9217 6.0000 9.0000 9.0000 6.0000 1.0000 1.0000 1.0000 1.0000 0.5031 -0.3135 -0.3132 -0.1670 0.0510 0.0860 0.0753 0.0783 3.9179 0.9551 0.9560 3.8578 0.9699 1.0097 0.9984 0.9983 3.9179 0.9551 0.9560 3.8578 0.9699 1.0097 0.9984 0.9983 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9541 0.9557 0.9826 0.9788 0.9699 0.9659 0.9656 0 1 0 2 0 3 0 4 3 5 3 6 3 7 -278.196707459 -0.002050863 -278.198758321675 -5.86129 5.13797 -0.72332 -1.92049 1.41450 -0.50599 -1.36340 1.00985 -0.35355 0.95090 2.41700