Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 3 4 5 6 7 8 C C C H H H H H H 1 1 1 2 2 2 2 2 2 36.0321 AuxInfo=1/0/N:1,3,2/E:(1,2)/CRV:3.2/rA:9nCC2CHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;/rC:-1.3385,.016,.0727;0,.0003,0;1.3385,-.0161,-.0727;-1.7734,-.9268,-.3624;-1.7585,.8918,-.4966;-1.6784,.0978,1.1429;1.6783,-.097,-1.143;1.775,.9251,.3643;1.7569,-.8937,.4951; 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 213 RIJ-COSX (HFX calculated with COS-X)) on IntName C3H6_sp_orca HFTyp RHF Charge 2 Mult 1 NEL 22 Dim 351 ENuc 70.6754863238 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 4.319e-05 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 6 6 6 1 1 1 1 1 1 36.0321 AuxInfo=1/0/N:1,3,2/E:(1,2)/CRV:3.2/rA:9nCC2CHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;/rC:-1.3385,.016,.0727;0,.0003,0;1.3385,-.0161,-.0727;-1.7734,-.9268,-.3624;-1.7585,.8918,-.4966;-1.6784,.0978,1.1429;1.6783,-.097,-1.143;1.775,.9251,.3643;1.7569,-.8937,.4951; 2 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 36.0321 AuxInfo=1/0/N:1,3,2/E:(1,2)/CRV:3.2/rA:9nCC2CHHHHHH/rB:s1;s2;s1;s1;s1;s3;s3;s3;/rC:-1.3385,.016,.0727;0,.0003,0;1.3385,-.0161,-.0727;-1.7734,-.9268,-.3624;-1.7585,.8918,-.4966;-1.6784,.0978,1.1429;1.6783,-.097,-1.143;1.775,.9251,.3643;1.7569,-.8937,.4951; -116.61222719 70.67548632 -187.28771351 -283.33340126 96.04568774 -232.90571950 116.29349231 2.00274078 11.000001197172 11.000001197172 22.000002394344 -5.276186437096 -0.376716149241 -5.652902586336 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -314.6549 -308.7630 -308.7622 -42.2194 -39.1757 -31.5584 -29.4593 -28.9197 -28.9192 -26.8118 -26.8101 -14.6227 -14.6192 -8.6839 -6.7068 -6.5906 -6.5862 -6.2068 -6.2057 -5.7394 -4.5934 -4.4519 -4.4511 -4.3264 -4.3230 -3.4471 -2.3095 -2.3081 -0.5884 -0.5872 -0.0170 0.3938 1.0521 1.0577 1.0882 1.1220 1.8706 1.8755 4.0262 4.0860 5.1232 5.1273 7.3662 7.3713 8.1529 8.6870 8.7804 8.7824 8.7935 9.1022 9.1069 9.1619 10.6714 12.0691 12.0745 13.0737 13.0744 13.5241 13.5313 14.9084 15.4576 15.7388 15.7431 16.5811 16.6448 16.7372 16.7532 18.9741 18.9766 20.0009 20.3401 20.3500 20.4482 20.4496 21.0252 23.3880 23.5839 25.0065 25.0172 27.2786 27.2792 29.5888 30.1934 30.1969 32.6907 33.2528 33.2670 35.1885 36.7094 36.7154 39.7097 39.7661 39.7689 39.8071 40.6715 41.3291 41.3387 42.1586 42.5715 42.5761 42.6686 42.6701 43.7797 45.8982 45.8999 46.0390 47.5493 48.1056 48.1102 48.3874 48.6755 48.9257 48.9282 51.3049 51.3782 51.3799 53.3371 54.4468 54.4528 54.8762 54.8787 55.6639 55.6759 57.4286 57.7626 60.9190 60.9260 61.1417 61.2644 61.2678 61.3518 63.3574 63.3604 63.6583 63.6590 66.5311 66.5514 66.9099 67.1774 67.1858 68.1038 68.6989 69.8068 70.4137 70.6781 70.6796 72.1132 72.1226 72.9140 73.8244 75.5195 76.8183 76.8216 78.3966 78.4138 79.6386 79.6813 82.3170 82.4892 82.5032 83.1794 84.2748 86.9563 87.9728 89.9576 89.9731 91.2189 91.2465 92.5704 93.8102 94.9232 94.9266 95.9020 95.9047 103.6610 103.6639 106.0968 106.1139 106.8672 106.8787 108.2909 114.9761 119.4969 119.5040 128.0086 128.0140 131.0072 132.0738 134.9363 134.9461 134.9466 136.9963 137.0311 137.6075 137.6191 137.9395 138.3494 143.2291 143.2328 146.6551 146.6628 148.0112 148.2703 148.6558 149.9655 149.9728 150.1840 150.1880 150.3256 150.4162 150.4351 151.4403 152.3781 152.6777 152.6905 152.7136 155.3542 155.8413 156.1810 156.1930 156.8697 156.8818 157.0194 158.6222 158.6828 159.8822 159.9080 160.1115 162.2804 162.2947 163.0431 163.0588 165.7065 168.1657 168.1739 168.6982 168.7102 170.8189 171.0301 172.1390 172.1566 173.7114 173.7179 176.5238 180.3069 181.9674 181.9801 182.1854 182.2057 183.0556 185.1861 185.9221 189.1393 189.4866 189.4915 189.9117 189.9282 191.1626 191.1900 191.5295 191.8746 191.8782 192.0427 196.0683 196.0915 196.7845 200.5911 200.5964 200.8077 200.8395 200.9003 200.9016 201.4070 201.9603 202.2862 202.8634 205.2093 205.2273 205.2589 206.1908 206.2046 210.6592 210.6835 210.8652 211.8043 211.8270 216.7201 216.7215 218.5069 218.6654 219.1710 219.1720 219.5605 220.4212 220.4226 220.8682 220.8750 222.7781 222.7981 223.0883 224.6921 226.5153 231.4752 231.7596 231.9421 231.9460 232.2948 232.5419 232.5610 232.7128 232.8318 234.7855 235.4163 235.4800 243.4755 244.3741 244.3966 251.3504 251.3788 253.6637 253.6775 255.9733 255.9745 256.0232 256.0265 256.1614 258.8696 260.5395 260.5752 261.8528 262.8653 268.6135 268.6393 270.2629 270.3480 270.3749 273.2017 277.6242 286.0929 316.8175 316.8257 319.9075 319.9246 345.1280 352.6098 771.4424 795.8753 804.9452 4033.1188 4059.0662 4068.1777 2.0000000 0 1 2 3 4 5 6 7 8 C C C H H H H H H -0.093920 0.548717 -0.093821 0.272596 0.273118 0.273796 0.273796 0.272634 0.273084 0 1 2 3 4 5 6 7 8 C C C H H H H H H 0.427099 0.565990 0.427104 0.096561 0.096621 0.096724 0.096716 0.096476 0.096708 0 1 2 3 4 5 6 7 8 C C C H H H H H H 6.0939 5.4513 6.0938 0.7274 0.7269 0.7262 0.7262 0.7274 0.7269 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0939 0.5487 -0.0938 0.2726 0.2731 0.2738 0.2738 0.2726 0.2731 3.7990 3.3712 3.7989 0.9400 0.9396 0.9390 0.9390 0.9400 0.9396 3.7990 3.3712 3.7989 0.9400 0.9396 0.9390 0.9390 0.9400 0.9396 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.3730 0.7981 0.7977 0.7979 1.3730 0.1044 0.1045 0.1037 0.1037 0.1042 0.1047 0.7978 0.7983 0.7975 0 1 0 3 0 4 0 5 1 2 1 3 1 4 1 5 1 6 1 7 1 8 2 6 2 7 2 8 -116.858365398 -0.002597510 -116.860962908012 -0.00006 0.00003 -0.00003 -0.00267 0.00183 -0.00084 0.00024 -0.00014 0.00010 0.00085 0.00216