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:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; 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_126 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 387.5573045165 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 7.406e-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 0.025 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:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; 1 1 b3lyp 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:-1.9926,.5185,.0662;-2.1986,.7932,1.104;-2.0002,-1.0234,-.1159;-2.6792,-1.5752,.5346;-.5425,-1.0842,.2927;.5703,-1.0577,-.5301;1.9014,-.6281,.0117;2.0272,-1.0054,1.0322;2.717,-1.0198,-.6011;1.9369,.939,.0259;2.1471,1.3047,-.9853;2.748,1.2857,.6713;.5675,1.4678,.4927;-.4902,.7071,-.264;.4637,-1.274,-1.592;-2.16,-1.3211,-1.1558;.4302,1.3681,1.5748;-.3626,.8031,-1.3456;-2.6467,1.0863,-.6003;.4695,2.5344,.248;-.361,-1.0259,1.3664; -312.25600808 387.55730452 -699.81331260 -1175.94090110 476.12758851 -622.83046183 310.57445375 2.00541434 30.000003975029 30.000003975029 60.000007950057 -36.357302807670 -2.310746819697 -38.668049627367 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 -283.5667 -283.3620 -283.2487 -281.9348 -281.8023 -281.6353 -281.6005 -281.4322 -29.2319 -26.6601 -25.7531 -23.8628 -22.9771 -20.9051 -20.6951 -20.2643 -18.1212 -18.0324 -17.6522 -16.5443 -16.3750 -15.9840 -15.7007 -15.1193 -14.7231 -14.1888 -14.1423 -13.8374 -13.5700 -12.9455 -6.0210 -5.1104 -3.2577 -3.0447 -2.7113 -2.1278 -1.6721 -1.5520 -1.4483 -1.3961 -1.2178 -1.0331 -0.6834 -0.3853 -0.0252 0.0773 0.1481 0.6041 0.7761 1.1298 1.2636 1.4125 1.6755 1.8622 2.0667 2.1792 2.6105 3.0472 3.3875 3.6253 3.8299 4.1936 4.4337 5.3740 5.3966 5.9489 6.1694 6.5990 6.6680 6.9427 7.0429 7.1002 7.2449 7.4418 7.4966 7.5854 7.7277 8.1001 8.1364 8.3320 8.4854 8.5095 8.7033 8.8018 9.1031 9.3565 9.5300 9.8007 10.6733 11.1742 11.8626 12.5152 13.0825 13.3229 14.0462 14.8775 15.5715 16.0394 16.4223 17.2113 17.8771 18.3144 18.9296 19.1185 19.4332 19.8277 20.1716 20.2563 20.4313 21.1455 21.9497 22.4303 22.5500 22.7189 23.0860 23.4240 23.8212 24.5725 24.6756 25.3540 25.4068 26.0303 26.3986 26.9214 27.0772 27.2373 27.9666 28.3272 28.9831 29.3763 30.0271 30.5731 30.9014 31.3826 31.8602 32.3945 33.2554 33.9519 35.3583 36.0649 36.5406 37.3246 37.9836 38.0074 38.2474 38.8013 39.1192 39.4039 39.6410 39.8895 40.2984 40.7361 41.0172 41.6184 42.0273 42.2603 42.9138 43.7143 43.9296 44.1169 45.3961 45.8822 46.0982 46.9442 47.2329 47.6141 48.4070 49.0012 49.3455 49.8398 50.4042 50.9596 51.9103 52.3464 53.2564 53.6961 54.5364 55.5407 56.3870 56.6006 56.9155 57.7340 58.0053 58.5818 59.0733 59.4375 60.2825 60.4543 61.0663 62.0586 62.7687 62.9857 63.2040 63.6346 63.7053 63.9025 64.2636 64.8906 65.3362 65.8369 65.9303 66.0794 66.3922 66.6478 66.9357 67.3200 67.4828 67.8430 68.4694 68.5699 68.8997 69.4327 69.9466 70.4432 70.7554 71.6755 72.0780 72.3439 72.7456 73.4183 74.0986 74.7240 75.4271 75.6540 76.7645 77.1116 77.3327 78.1345 78.2563 78.7660 79.3560 79.6930 80.0862 80.5624 80.9464 81.4462 81.5791 81.9233 82.5933 82.7421 83.2531 83.7133 83.7382 84.4503 84.9544 85.0708 85.5939 86.1659 86.7411 87.1897 87.3600 87.8043 88.4740 88.5919 88.9480 89.9956 90.3971 90.8776 91.0513 91.5146 92.0046 92.6084 93.1950 93.5569 94.3928 94.8363 95.3711 95.6020 96.5127 97.2416 97.7254 98.1054 98.6528 99.3134 99.9460 100.6194 101.3015 102.0018 102.5714 102.9475 103.8355 104.0931 104.4102 105.4922 105.8243 106.4945 107.2465 107.9611 108.5928 109.5127 110.0585 110.4115 110.8750 111.4481 112.5969 113.0628 114.1686 115.0171 115.7992 116.3659 117.1992 118.5668 119.1722 119.9221 120.7767 121.1486 122.0523 122.4792 124.0394 126.7996 128.0402 128.2050 129.2553 130.0850 131.0434 132.6494 134.0068 135.2980 603.7860 604.1488 605.5044 606.5590 607.4888 608.8095 613.8417 614.5518 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 -0.179129 0.153718 -0.179052 0.166009 -0.020608 -0.027531 -0.208611 0.152275 0.163840 -0.221775 0.145162 0.159920 -0.182531 -0.052391 0.197043 0.148012 0.135238 0.156111 0.163068 0.164679 0.166551 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 -0.180232 0.155027 -0.178567 0.151925 -0.053789 -0.012696 -0.200718 0.158699 0.160203 -0.208282 0.148904 0.153079 -0.221353 -0.022265 0.167959 0.153938 0.151415 0.177581 0.151032 0.170850 0.177289 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 6.1791 0.8463 6.1791 0.8340 6.0206 6.0275 6.2086 0.8477 0.8362 6.2218 0.8548 0.8401 6.1825 6.0524 0.8030 0.8520 0.8648 0.8439 0.8369 0.8353 0.8334 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 -0.1791 0.1537 -0.1791 0.1660 -0.0206 -0.0275 -0.2086 0.1523 0.1638 -0.2218 0.1452 0.1599 -0.1825 -0.0524 0.1970 0.1480 0.1352 0.1561 0.1631 0.1647 0.1666 3.8622 0.9734 3.8676 0.9723 3.7960 3.7294 3.8820 0.9649 0.9694 3.8733 0.9678 0.9689 3.8852 3.7467 0.9460 0.9729 0.9732 0.9642 0.9698 0.9662 0.9628 3.8622 0.9734 3.8676 0.9723 3.7960 3.7294 3.8820 0.9649 0.9694 3.8733 0.9678 0.9689 3.8852 3.7467 0.9460 0.9729 0.9732 0.9642 0.9698 0.9662 0.9628 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9618 0.9380 0.9162 0.9585 0.9640 0.9507 0.9557 1.2993 0.4856 0.9430 0.9858 0.3730 0.9367 0.9564 0.9600 0.9230 0.9661 0.9619 0.9611 1.0045 0.9464 0.9387 0.9217 0 1 0 2 0 13 0 18 2 3 2 4 2 15 4 5 4 13 4 20 5 6 5 13 5 14 6 7 6 8 6 9 9 10 9 11 9 12 12 13 12 16 12 19 13 17 -312.256008078585 0.55716 -0.70497 -0.14781 1.82918 -1.92655 -0.09737 0.23526 -0.40208 -0.16682 0.24323 0.61823