Orca 5.0.3 RELEASE 1 2 11s6p2d1f 5s1p 5s3p2d1f 3s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 1 2 1 2 1 1 1 2 2 1 2 2 1 1 2 2 2 2 2 2 2 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9976,.7585,.0713;-2.166,.8395,1.148;-1.7322,-.9606,-.1551;-2.6184,-1.3163,.375;-.4193,-1.3843,.3952;.688,-1.2789,-.3741;2.0029,-.6898,.0636;2.2125,-.8839,1.1212;2.8566,-1.0325,-.5267;1.7911,.8665,-.1427;1.8377,1.1232,-1.2065;2.5958,1.4122,.3566;.4217,1.2553,.4825;-.7671,1.3058,-.3774;.5241,-1.2069,-1.454;-1.8367,-1.124,-1.2281;.1739,.5089,1.2464;-.6566,1.553,-1.4368;-2.8806,.9877,-.5238;.4487,2.1778,1.0947;-.3391,-1.4936,1.4766; Method DFT(GTOs) Exchange B88 XAlpha 0.666667 XBeta 0.004200 Correlation LYP LDAOpt VWN-5 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.200000 ScalDFX 0.720000 ScalDFC 0.810000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 4.800000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_42 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 379.7003338122 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 8.234e-05 Time for diagonalization 0.013 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 0.025 sec 6 1 6 1 6 6 6 1 1 6 1 1 6 6 1 1 1 1 1 1 1 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9976,.7585,.0713;-2.166,.8395,1.148;-1.7322,-.9606,-.1551;-2.6184,-1.3163,.375;-.4193,-1.3843,.3952;.688,-1.2789,-.3741;2.0029,-.6898,.0636;2.2125,-.8839,1.1212;2.8566,-1.0325,-.5267;1.7911,.8665,-.1427;1.8377,1.1232,-1.2065;2.5958,1.4122,.3566;.4217,1.2553,.4825;-.7671,1.3058,-.3774;.5241,-1.2069,-1.454;-1.8367,-1.124,-1.2281;.1739,.5089,1.2464;-.6566,1.553,-1.4368;-2.8806,.9877,-.5238;.4487,2.1778,1.0947;-.3391,-1.4936,1.4766; 1 1 b3lyp def2-TZVP EnGrad D3BJ RIJCOSX verytightscf def2/J soscf maxcore 4000 %pal nprocs 8 96.0856 AuxInfo=1/0/N:5,6,3,7,1,10,14,13/CRV:1.3,2.3,7.3/rA:21nCHCHC3C3CHHCHHCC3HHHHHHH/rB:s1;s1;s3;s3;s5;s6;s7;s7;s7;s10;s10;s10;s1s13;s6;s3;s13;s14;s1;s13;s5;/rC:-1.9976,.7585,.0713;-2.166,.8395,1.148;-1.7322,-.9606,-.1551;-2.6184,-1.3163,.375;-.4193,-1.3843,.3952;.688,-1.2789,-.3741;2.0029,-.6898,.0636;2.2125,-.8839,1.1212;2.8566,-1.0325,-.5267;1.7911,.8665,-.1427;1.8377,1.1232,-1.2065;2.5958,1.4122,.3566;.4217,1.2553,.4825;-.7671,1.3058,-.3774;.5241,-1.2069,-1.454;-1.8367,-1.124,-1.2281;.1739,.5089,1.2464;-.6566,1.553,-1.4368;-2.8806,.9877,-.5238;.4487,2.1778,1.0947;-.3391,-1.4936,1.4766; -312.20603104 379.70033381 -691.90636485 -1160.45860794 468.55224308 -622.73611599 310.53008495 2.00539705 29.999926898428 29.999926898428 59.999853796856 -36.316996339324 -2.303864927809 -38.620861267134 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 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 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 -284.4891 -282.7520 -282.5723 -282.1508 -281.5611 -281.5275 -281.3031 -281.1648 -28.3595 -26.3682 -26.0523 -23.6436 -23.1345 -21.0999 -20.6296 -19.6592 -18.3114 -17.9546 -17.5937 -16.5467 -16.2551 -16.1178 -15.2555 -15.1809 -14.9638 -14.5286 -14.2630 -13.7803 -13.4745 -11.0539 -8.5353 -4.7545 -3.1748 -2.9763 -2.6996 -2.4021 -2.0510 -1.7769 -1.5953 -1.4188 -1.1831 -0.9990 -0.8179 -0.5939 -0.0954 0.2166 0.2930 0.6656 1.0816 1.1551 1.4980 1.6155 1.8292 2.0885 2.2547 2.6233 2.7277 3.0458 3.3141 3.7297 3.9096 4.0727 4.7098 5.0173 5.1716 5.4687 5.9249 6.1736 6.7081 6.7542 6.9482 7.1415 7.2503 7.3938 7.5640 7.6074 7.8369 7.9491 8.1014 8.3540 8.5934 8.6240 8.9553 9.2242 9.2979 9.5533 9.6022 9.9537 10.4154 11.1983 11.7995 12.4264 12.9473 13.3811 13.5445 14.1263 14.6605 15.6961 16.2211 16.3650 17.0735 17.4048 18.3039 18.8804 19.4978 19.6713 20.3854 20.5295 20.7631 21.2558 21.6336 22.3898 22.5939 22.6790 22.8668 23.2077 23.8182 24.0408 24.3562 24.7026 25.3284 25.9108 26.4916 27.0830 27.2100 27.7085 28.2791 28.8069 28.8772 29.4604 29.7609 30.5115 30.8512 31.6761 32.3462 32.7981 33.0154 34.4069 35.4333 35.4830 36.4217 36.6284 36.9177 37.5219 37.9134 38.2258 38.3296 39.0623 39.3913 39.7142 40.2847 40.6483 40.9359 41.6460 41.8082 42.0626 42.4900 43.0366 43.4772 44.0725 44.3226 44.8461 45.4025 45.8446 46.2632 47.4082 47.8456 48.2952 48.9663 49.2561 49.9696 50.2596 51.1595 51.7324 51.8499 52.7670 53.5190 54.3823 55.2194 55.7102 56.0924 56.9472 57.0932 57.6932 57.8121 59.0220 59.3104 59.6032 60.1556 60.4471 60.9045 61.2061 61.7385 62.5464 63.1243 63.5828 63.7854 64.4339 64.5329 64.7452 64.7654 65.7225 66.2168 66.4567 66.9333 66.9699 67.3238 67.8290 68.0674 68.3668 68.7891 69.0840 69.3412 69.7070 69.9323 71.0131 71.3764 71.8518 72.4236 72.7564 73.2757 73.7505 74.5130 74.7929 75.3026 76.2105 76.7057 77.3082 77.8280 78.3267 78.5074 79.1093 79.4023 79.8789 80.1232 80.6707 80.9617 81.3867 81.7104 82.1115 82.4214 82.6347 82.8954 83.6268 83.7890 84.3562 84.6549 85.3113 85.3783 85.9277 86.5162 87.2005 87.5975 87.6434 87.9147 88.4271 88.5274 89.1535 89.3782 90.2630 90.4940 91.1439 91.3067 92.1621 92.4047 93.0169 93.6778 94.0909 94.5637 95.5642 95.9135 96.7891 97.1841 97.8296 98.2730 99.0926 99.2867 100.5540 101.1593 101.7503 101.8974 102.8132 103.0359 103.7724 104.0937 105.0142 105.7783 106.3787 106.4503 107.3095 108.2879 108.5839 110.1925 111.0100 111.9665 112.9669 113.8792 115.3797 115.7433 116.8056 117.5461 118.0487 119.2618 119.6856 120.2653 121.7115 123.1030 123.5582 125.0771 125.4876 126.3298 126.7556 127.4729 128.9039 129.9473 131.1985 131.5059 133.3237 601.1926 604.3755 605.2349 606.3519 607.5669 607.9680 609.7026 615.7470 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.229406 0.186820 -0.207667 0.186079 -0.171726 -0.060809 -0.211568 0.147729 0.156081 -0.255607 0.147325 0.159222 -0.119562 0.079546 0.128243 0.178378 0.135832 0.196405 0.184667 0.207186 0.162835 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H -0.160262 0.169799 -0.119384 0.163864 -0.186070 -0.107203 -0.215179 0.150623 0.150313 -0.202002 0.144791 0.153791 -0.208948 0.093936 0.152736 0.155282 0.184251 0.169940 0.161027 0.198294 0.150400 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C H C H C C C H H C H H C C H H H H H H H 6.2294 0.8132 6.2077 0.8139 6.1717 6.0608 6.2116 0.8523 0.8439 6.2556 0.8527 0.8408 6.1196 5.9205 0.8718 0.8216 0.8642 0.8036 0.8153 0.7928 0.8372 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2294 0.1868 -0.2077 0.1861 -0.1717 -0.0608 -0.2116 0.1477 0.1561 -0.2556 0.1473 0.1592 -0.1196 0.0795 0.1282 0.1784 0.1358 0.1964 0.1847 0.2072 0.1628 3.8517 0.9598 3.8250 0.9560 3.8074 3.8083 3.8528 0.9691 0.9730 3.8974 0.9673 0.9684 3.7220 3.6033 0.9685 0.9596 1.0105 0.9535 0.9652 0.9472 0.9656 3.8517 0.9598 3.8250 0.9560 3.8074 3.8083 3.8528 0.9691 0.9730 3.8974 0.9673 0.9684 3.7220 3.6033 0.9685 0.9596 1.0105 0.9535 0.9652 0.9472 0.9656 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9413 0.6780 1.2283 0.9521 0.9367 1.0077 0.1717 0.9529 1.7493 0.9632 0.9544 0.9707 0.9600 0.9699 0.9247 0.9710 0.9578 0.9106 1.0601 0.9079 0.8708 0.9283 0 1 0 2 0 13 0 18 2 3 2 4 2 13 2 15 4 5 4 20 5 6 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -0.036824246 -312.242855287275 0.14222 -0.98787 -0.84565 1.44662 -0.41735 1.02927 0.41460 -0.51188 -0.09727 1.33566 3.39497