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:-2.0057,.7089,.0843;-2.2163,.8797,1.144;-1.777,-.9228,-.141;-2.6213,-1.389,.3709;-.4327,-1.3465,.4112;.6993,-1.2832,-.3626;2.0104,-.686,.0744;2.2248,-.8814,1.13;2.8588,-1.0174,-.5276;1.8052,.9048,-.1416;1.8657,1.1339,-1.2106;2.6214,1.4266,.3614;.4289,1.2871,.4256;-.7287,1.3151,-.3626;.5308,-1.2039,-1.4412;-1.8583,-1.1302,-1.2115;.0374,.1098,.5248;-.578,1.2926,-1.4464;-2.865,.9994,-.5216;.3512,1.5532,1.4843;-.3465,-1.5036,1.4887; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 535 RIJ-COSX (HFX calculated with COS-X)) on IntName orca_input_point_22 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 382.0174792247 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 7.338e-05 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 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:-2.0057,.7089,.0843;-2.2163,.8797,1.144;-1.777,-.9228,-.141;-2.6213,-1.389,.3709;-.4327,-1.3465,.4112;.6993,-1.2832,-.3626;2.0104,-.686,.0744;2.2248,-.8814,1.13;2.8588,-1.0174,-.5276;1.8052,.9048,-.1416;1.8657,1.1339,-1.2106;2.6214,1.4266,.3614;.4289,1.2871,.4256;-.7287,1.3151,-.3626;.5308,-1.2039,-1.4412;-1.8583,-1.1302,-1.2115;.0374,.1098,.5248;-.578,1.2926,-1.4464;-2.865,.9994,-.5216;.3512,1.5532,1.4843;-.3465,-1.5036,1.4887; 1 1 PBE0 def2-TZVP EnGrad 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:-2.0057,.7089,.0843;-2.2163,.8797,1.144;-1.777,-.9228,-.141;-2.6213,-1.389,.3709;-.4327,-1.3465,.4112;.6993,-1.2832,-.3626;2.0104,-.686,.0744;2.2248,-.8814,1.13;2.8588,-1.0174,-.5276;1.8052,.9048,-.1416;1.8657,1.1339,-1.2106;2.6214,1.4266,.3614;.4289,1.2871,.4256;-.7287,1.3151,-.3626;.5308,-1.2039,-1.4412;-1.8583,-1.1302,-1.2115;.0374,.1098,.5248;-.578,1.2926,-1.4464;-2.865,.9994,-.5216;.3512,1.5532,1.4843;-.3465,-1.5036,1.4887; -312.01465828 382.01747922 -694.03213750 -1164.71265702 470.68051952 -622.13007660 310.11541832 2.00612430 29.999916307079 29.999916307079 59.999832614159 -34.159700044856 -1.973654865596 -36.133354910452 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 -285.0939 -284.1018 -283.9534 -283.6401 -283.6186 -283.5867 -283.3777 -283.2280 -29.6033 -27.3165 -26.8493 -24.4475 -23.8303 -21.4043 -21.2729 -20.5652 -18.6315 -18.4727 -18.3054 -17.1637 -16.5553 -16.4387 -15.7090 -15.5492 -15.2696 -14.7474 -14.7205 -14.3954 -13.7431 -12.0002 -7.4766 -5.1158 -2.9432 -2.6441 -2.4762 -2.0878 -1.6965 -1.3588 -1.2522 -1.1736 -0.9384 -0.7735 -0.6584 -0.2779 -0.2003 0.4101 0.5822 0.7766 1.2770 1.3211 1.6200 1.9579 2.1329 2.3075 2.3928 2.5514 2.8329 3.3029 3.6260 4.0190 4.2719 4.5697 4.8629 4.9600 5.0552 5.6374 6.1894 6.3602 6.6970 6.9706 7.3249 7.3814 7.5012 7.6067 7.8509 7.9456 8.0145 8.0980 8.2057 8.5259 8.7022 8.7377 9.0035 9.3716 9.5985 9.9017 10.2256 10.6750 10.8895 11.1625 12.0303 13.0547 13.2053 13.6400 14.5373 14.6307 15.2807 15.8033 16.3021 16.4395 16.8910 18.1373 18.2329 18.7142 19.4049 19.4986 20.0045 20.5705 20.7049 21.2137 21.4035 22.3830 22.5827 22.7649 23.0138 23.5748 23.7834 24.4318 24.7244 24.9649 25.3259 26.1264 26.2437 26.4048 27.4998 27.9936 28.8435 29.0739 29.1818 29.6273 30.0028 31.0333 31.5635 31.8743 32.0975 32.8459 33.9649 34.4548 35.3033 36.1677 37.1138 37.2831 37.3670 37.6823 38.1551 38.5496 38.9690 39.6033 40.0036 40.4456 40.4909 41.2258 41.4859 41.9909 42.2058 42.6933 43.0835 43.5530 43.8075 44.1361 44.7830 45.2911 45.4534 45.8908 46.7235 47.7592 47.8255 48.7151 49.2488 49.6437 50.2105 50.2404 51.2972 52.3207 53.1912 53.9099 54.1114 55.1848 55.8176 55.9867 57.2088 57.4878 58.1434 59.0018 59.1236 59.1528 60.0646 60.4429 60.9013 61.1455 61.6567 62.1290 62.7788 63.0437 63.4593 63.6874 63.9970 64.8807 65.3908 65.5056 65.7144 65.9458 66.5520 66.8611 67.1647 67.3505 67.6203 67.8252 68.4011 68.6328 69.0567 69.5211 70.1312 70.4373 71.2434 71.4376 72.0141 72.2075 72.7171 73.1587 73.6403 74.7720 75.3606 75.5051 76.2820 77.0472 77.8851 78.1469 78.4818 78.5447 79.2036 79.5918 79.7937 80.4821 80.9344 81.2501 81.7330 82.2048 82.5817 82.7314 83.0125 83.3815 83.9680 84.5477 84.7359 85.1121 85.5313 85.6511 85.9827 86.8676 87.0385 87.7882 87.9460 88.2315 88.4835 88.9434 89.3282 89.5663 90.1983 90.4954 90.7884 91.1588 92.2686 92.7363 92.9034 94.2546 94.4947 95.3407 95.4392 96.5288 97.0751 97.1789 97.4289 97.9406 98.8973 99.7170 100.3331 100.8349 101.3412 101.9682 102.2759 103.2591 103.5819 104.2626 104.8294 105.5717 106.5203 107.4177 108.2604 108.5166 108.8724 109.6006 110.8510 111.1992 112.9341 114.0478 115.4217 115.5837 116.6252 117.2436 118.6374 119.2732 120.0220 120.8290 121.3063 121.7705 122.1629 122.8732 125.8988 126.2452 127.2134 128.0429 129.0565 129.5064 130.4647 131.3306 133.0343 133.7002 605.8945 606.3597 606.8521 608.5728 609.5902 610.4354 613.9364 616.4338 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 -0.214980 0.171238 -0.293084 0.187224 -0.056812 -0.061565 -0.213109 0.163653 0.176856 -0.303990 0.173853 0.181761 -0.012242 -0.012632 0.147458 0.178941 0.047513 0.166057 0.185886 0.202345 0.185630 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 -0.195640 0.159665 -0.188256 0.162787 -0.181584 -0.077282 -0.210543 0.156483 0.157937 -0.200279 0.154889 0.159138 -0.182254 -0.009151 0.163442 0.156314 0.299113 0.169428 0.162193 0.177978 0.165622 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 6.2150 0.8288 6.2931 0.8128 6.0568 6.0616 6.2131 0.8363 0.8231 6.3040 0.8261 0.8182 6.0122 6.0126 0.8525 0.8211 0.9525 0.8339 0.8141 0.7977 0.8144 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 -0.2150 0.1712 -0.2931 0.1872 -0.0568 -0.0616 -0.2131 0.1637 0.1769 -0.3040 0.1739 0.1818 -0.0122 -0.0126 0.1475 0.1789 0.0475 0.1661 0.1859 0.2023 0.1856 3.8955 0.9697 4.0278 0.9637 3.7306 3.9831 3.9010 0.9706 0.9679 4.0321 0.9637 0.9681 3.6511 3.9516 0.9665 0.9634 1.1276 0.9609 0.9648 0.9565 0.9617 3.8955 0.9697 4.0278 0.9637 3.7306 3.9831 3.9010 0.9706 0.9679 4.0321 0.9637 0.9681 3.6511 3.9516 0.9665 0.9634 1.1276 0.9609 0.9648 0.9565 0.9617 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9413 0.8649 1.0858 0.9443 0.9396 1.0245 0.9537 1.6074 -0.1254 0.2322 0.9056 1.0242 0.1209 0.9473 0.1584 0.9445 0.9496 0.9231 0.9553 0.9479 0.9902 1.4119 0.4595 0.8843 0.1714 0.9378 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 12 4 16 4 20 5 6 5 13 5 14 5 16 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 16 13 17 -312.014658279222 0.00435 -0.22143 -0.21708 0.25313 0.06264 0.31577 0.13638 -0.16384 -0.02746 0.38417 0.97649