Orca 5.0.4 RELEASE 1 2 3 4 15s8p3d2f1g 20s14p4d2f1g 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 9s6p4d2f1g 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 F S F C H H H 1 2 1 3 4 4 4 82.0725064 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:4.3/rA:7nFS3FCHHH/rB:s1;s2;s2;s4;s4;s4;/rC:.5498,1.233,.334;.0296,.0042,-.4706;.7237,-1.1561,.3051;-1.6059,-.1027,.1744;-2.0646,-1.0106,-.2245;-2.1568,.7662,-.1958;-1.5867,-.1165,1.2657; 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 231 RIJ-COSX (HFX calculated with COS-X)) on IntName CF2H3S_sp_orca HFTyp RHF Charge 1 Mult 1 NEL 42 Dim 331 ENuc 196.9804486989 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 1.206e-04 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 0.012 sec Total time needed 0.030 sec 9 16 9 6 1 1 1 82.0725064 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:4.3/rA:7nFS3FCHHH/rB:s1;s2;s2;s4;s4;s4;/rC:.5498,1.233,.334;.0296,.0042,-.4706;.7237,-1.1561,.3051;-1.6059,-.1027,.1744;-2.0646,-1.0106,-.2245;-2.1568,.7662,-.1958;-1.5867,-.1165,1.2657; 1 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 82.0725064 AuxInfo=1/0/N:4,1,3,2/E:(2,3)/CRV:4.3/rA:7nFS3FCHHH/rB:s1;s2;s2;s4;s4;s4;/rC:.5498,1.233,.334;.0296,.0042,-.4706;.7237,-1.1561,.3051;-1.6059,-.1027,.1744;-2.0646,-1.0106,-.2245;-2.1568,.7662,-.1958;-1.5867,-.1165,1.2657; -636.72356055 196.98044870 -833.70400925 -1260.56956026 426.86555100 -1272.49280621 635.76924566 2.00150104 21.000000606200 21.000000606200 42.000001212400 -15.895062638421 -0.867320547851 -16.762383186273 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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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 -2483.3569 -707.3522 -707.3428 -302.3171 -245.8816 -185.8236 -185.7454 -185.5798 -48.9657 -47.6214 -34.1220 -29.7130 -26.4788 -25.6114 -25.1805 -23.9221 -23.1016 -22.8180 -21.0574 -20.9888 -18.9324 -5.8852 -5.2348 -2.7602 -2.4520 -1.4266 -1.2254 -0.1803 0.0808 0.1076 0.3405 1.4324 1.6118 3.2183 3.5514 4.4469 4.6318 4.8371 5.2939 5.7807 6.1106 7.1130 7.6029 7.8674 8.3668 9.0969 9.8901 11.2514 11.2787 12.4956 12.7005 13.9987 14.2220 14.6508 15.1950 16.4186 16.7573 17.5616 19.1810 19.2979 20.5537 21.1599 21.2143 21.5558 21.6187 22.2516 23.6853 23.8718 24.2419 24.4222 25.6228 26.8038 27.1290 27.6311 28.2357 29.6535 30.2219 31.0789 31.9574 32.9126 33.8868 35.0429 35.6640 36.6889 38.0362 38.4978 40.1075 41.7418 42.8874 43.4349 44.1872 44.4370 44.7819 45.2780 45.6677 45.8549 46.1930 48.2767 48.7486 48.9201 49.5862 49.7041 51.0315 51.4986 52.3628 53.3504 53.5862 55.8005 56.2902 57.1366 57.1660 58.3405 59.0763 59.8722 60.9868 62.8844 64.3589 64.9405 66.4325 67.2475 68.0015 69.3526 70.4580 71.1614 71.9719 72.5296 73.1000 73.5892 74.1533 74.9739 75.3099 76.3320 77.4519 78.1849 78.8681 79.8662 80.0978 81.8315 82.5309 83.6775 85.4958 86.1498 86.4624 87.2654 88.5248 88.6727 90.0158 90.5267 92.7314 93.2192 94.0653 94.6885 95.2237 95.8544 98.1237 98.7767 99.0713 100.1637 100.8964 101.8741 102.7983 104.4208 104.8713 105.8533 112.0761 112.4501 112.9099 113.7513 114.2083 114.4599 117.5607 118.3121 121.6472 122.6283 123.3929 126.3593 128.8467 133.0247 134.7543 137.1633 138.2631 138.5912 141.4308 141.8263 142.7503 144.3724 144.7114 144.7996 148.7881 149.5299 152.8569 154.2802 154.8943 155.7101 156.3910 157.6879 157.8385 158.4979 159.1851 159.8687 160.2240 161.6352 163.3081 164.0525 165.1865 165.3985 166.4377 167.0836 168.4829 171.9014 171.9531 172.7696 173.6866 174.7975 175.4394 176.4807 177.4739 178.2688 178.3621 179.1154 182.7314 183.4267 184.5246 189.1705 191.0052 193.6066 195.4916 197.2191 197.4768 198.0689 200.1691 200.7934 201.7864 205.7381 205.9233 206.5842 208.5724 208.6476 208.8258 210.9487 211.2390 212.4200 220.4558 224.3665 224.6060 225.1358 225.5686 226.1021 226.4927 227.0081 227.4464 229.9098 235.6446 238.1183 238.3584 239.0421 239.5706 239.8504 240.9101 244.7473 245.4381 247.5441 256.0328 263.0861 263.2689 265.0783 265.7940 266.8871 271.7153 277.9891 278.2541 285.4588 310.7185 310.8591 310.9739 311.3203 311.4691 311.4774 311.4959 311.5265 311.8753 312.5308 313.1302 313.6645 314.7565 316.2894 316.3288 318.5143 318.5687 319.8802 320.7729 320.9584 358.1743 399.1203 399.2854 399.7986 400.0312 402.0359 402.3570 404.0948 405.4999 408.1352 408.8940 411.5620 413.0912 413.4006 414.4496 433.5049 435.4613 435.4778 436.2997 437.7514 438.8611 442.1369 444.7791 445.6693 448.2554 455.4768 455.7340 678.5057 792.6956 800.4608 807.0176 807.7053 1494.1387 1494.8989 2308.2918 4057.5170 7810.0901 7811.0063 12342.7141 1.0000000 0 1 2 3 4 5 6 F S F C H H H -0.201535 1.082903 -0.200780 -0.167725 0.157961 0.158010 0.171166 0 1 2 3 4 5 6 F S F C H H H 0.199196 0.558143 0.197952 0.157935 -0.038268 -0.036998 -0.037962 0 1 2 3 4 5 6 F S F C H H H 9.2015 14.9171 9.2008 6.1677 0.8420 0.8420 0.8288 9.0000 16.0000 9.0000 6.0000 1.0000 1.0000 1.0000 -0.2015 1.0829 -0.2008 -0.1677 0.1580 0.1580 0.1712 1.1486 3.3355 1.1503 3.7970 0.9882 0.9878 0.9855 1.1486 3.3355 1.1503 3.7970 0.9882 0.9878 0.9855 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1056 1.1068 0.9947 0.9227 0.9207 0.9245 0 1 1 2 1 3 3 4 3 5 3 6 -637.174961226 -0.002949215 -637.177910440781 -6.62979 5.18538 -1.44441 -0.41005 0.32045 -0.08960 0.21460 -0.66197 -0.44737 1.51476 3.85021