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:-1.9916,.591,.0881;-2.1692,.7653,1.1555;-1.8283,-.9587,-.1728;-2.6508,-1.4882,.3166;-.4412,-1.3062,.351;.6505,-1.238,-.4395;1.9454,-.6971,.0724;2.1115,-.9437,1.1262;2.8133,-1.0353,-.5038;1.8242,.8515,-.1008;1.8675,1.1107,-1.165;2.6583,1.3622,.3888;.484,1.4193,.5103;-.6844,1.1661,-.3215;.5255,-1.2655,-1.524;-1.8875,-1.1544,-1.2483;.3357,1.0961,1.5434;-.5879,1.462,-1.3711;-2.8201,.9963,-.5021;.6224,2.5202,.5055;-.3191,-1.3397,1.4347; 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_74 HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 326 ENuc 380.2959385573 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 7.308e-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 0.027 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:-1.9916,.591,.0881;-2.1692,.7653,1.1555;-1.8283,-.9587,-.1728;-2.6508,-1.4882,.3166;-.4412,-1.3062,.351;.6505,-1.238,-.4395;1.9454,-.6971,.0724;2.1115,-.9437,1.1262;2.8133,-1.0353,-.5038;1.8242,.8515,-.1008;1.8675,1.1107,-1.165;2.6583,1.3622,.3888;.484,1.4193,.5103;-.6844,1.1661,-.3215;.5255,-1.2655,-1.524;-1.8875,-1.1544,-1.2483;.3357,1.0961,1.5434;-.5879,1.462,-1.3711;-2.8201,.9963,-.5021;.6224,2.5202,.5055;-.3191,-1.3397,1.4347; 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:-1.9916,.591,.0881;-2.1692,.7653,1.1555;-1.8283,-.9587,-.1728;-2.6508,-1.4882,.3166;-.4412,-1.3062,.351;.6505,-1.238,-.4395;1.9454,-.6971,.0724;2.1115,-.9437,1.1262;2.8133,-1.0353,-.5038;1.8242,.8515,-.1008;1.8675,1.1107,-1.165;2.6583,1.3622,.3888;.484,1.4193,.5103;-.6844,1.1661,-.3215;.5255,-1.2655,-1.524;-1.8875,-1.1544,-1.2483;.3357,1.0961,1.5434;-.5879,1.462,-1.3711;-2.8201,.9963,-.5021;.6224,2.5202,.5055;-.3191,-1.3397,1.4347; -312.05639029 380.29593856 -692.35232885 -1161.63744797 469.28511912 -622.21473582 310.15834553 2.00611960 29.999977575793 29.999977575793 59.999955151587 -34.170526127279 -1.962889707284 -36.133415834563 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 -286.3549 -283.7936 -283.6619 -283.3728 -283.3089 -283.2946 -283.0536 -282.7209 -29.0249 -27.0372 -26.9226 -24.2408 -23.7696 -21.3345 -21.1323 -20.2454 -18.7446 -18.3508 -17.8464 -16.8892 -16.5119 -16.4292 -16.1504 -15.4305 -15.1275 -14.7886 -14.5317 -14.1137 -13.8561 -11.6576 -8.2960 -4.6369 -2.9957 -2.6764 -2.4825 -1.8602 -1.5669 -1.3413 -1.2766 -1.0654 -0.9132 -0.8231 -0.5537 -0.1990 0.1690 0.3143 0.4316 1.0513 1.4033 1.4817 1.6308 1.8636 2.0724 2.1357 2.4137 2.7201 3.0527 3.4303 3.7581 3.8655 4.4072 4.5255 5.0056 5.1874 5.7959 5.9790 6.2576 6.6859 6.9315 7.0282 7.1886 7.4665 7.6426 7.7418 7.8184 7.9640 8.1810 8.2476 8.3548 8.4035 8.6381 8.8696 8.9685 9.3216 9.5299 9.7520 10.0497 10.3954 10.5541 11.5159 12.3779 12.8429 13.1434 13.4825 14.6013 14.8616 15.0084 15.9639 16.6967 16.9510 17.5881 17.8032 18.5139 18.5463 18.9711 19.3460 20.2039 20.4553 20.7663 21.0243 22.3159 22.4557 22.8224 23.1106 23.4304 23.6822 24.0244 24.3877 24.8445 24.9745 25.7918 26.0089 26.6366 27.1982 27.7926 28.0642 28.3505 28.8298 29.2609 29.6160 29.6742 30.7396 31.1663 32.3707 32.8043 32.9878 33.5696 34.2008 35.4227 36.2012 37.0280 37.4999 37.8246 38.0271 38.6930 38.9299 39.0914 39.4060 39.7803 40.0484 40.7644 40.9898 41.4911 42.1699 42.4634 42.5969 42.7486 43.2767 43.5678 44.2910 44.5783 45.4721 45.8744 46.2026 46.7287 47.8155 48.0298 48.7272 49.5576 50.0552 50.4288 51.2035 51.4754 52.2888 53.3893 53.6547 54.2777 54.8869 55.6100 56.3404 56.6530 57.1923 57.5968 58.0413 58.9452 59.3284 60.1271 60.8534 60.9550 61.0840 61.9605 62.1674 62.6858 62.8890 63.5367 64.1746 64.5254 64.6726 64.8859 65.3932 65.5685 65.9794 66.2456 66.6083 66.7712 67.3184 67.3912 67.6164 68.3147 68.7429 69.0552 69.2063 69.7182 70.1674 70.8334 71.1930 71.6295 72.3471 72.9778 73.4435 73.8909 74.2466 75.3138 75.4281 75.9503 76.5637 77.3819 77.6491 78.0978 78.6687 78.6983 79.2425 79.3795 80.1611 80.5238 80.8529 81.1909 81.7974 82.4466 82.7120 82.8743 83.5242 84.0952 84.3956 84.5692 84.9537 85.0571 85.8736 86.3890 86.4500 86.9554 87.8990 87.9444 88.0783 88.1741 88.8731 89.4339 89.7912 90.0478 90.3479 91.0076 91.3950 91.7871 92.0103 92.9883 93.1941 93.6374 94.3570 95.2386 96.0311 96.6237 97.2729 97.8185 98.5112 98.7478 99.0773 100.2462 101.0964 101.4229 101.8096 102.4512 103.1221 103.4075 103.7463 104.9333 105.4657 105.6813 106.9296 107.3533 108.0889 109.7530 110.2221 110.9158 111.5057 112.0446 113.7568 114.1105 115.8301 117.1781 117.8796 118.3824 118.6253 120.3447 120.7148 121.2880 122.3680 123.2260 124.3846 125.6517 126.1544 127.2331 128.1278 129.2336 129.4297 131.2457 132.0827 132.2447 133.7837 604.0544 606.3150 607.2455 607.9320 609.5653 610.7387 611.4550 618.2870 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 -0.192114 0.174444 -0.213315 0.175654 -0.144538 -0.113147 -0.217887 0.160591 0.171251 -0.253935 0.159761 0.176361 -0.145708 0.022740 0.158861 0.167677 0.161816 0.203072 0.180988 0.204289 0.163137 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 -0.202723 0.168769 -0.198137 0.156303 -0.104648 -0.128630 -0.224617 0.157093 0.163270 -0.199545 0.152117 0.157211 -0.218813 0.135889 0.160096 0.158796 0.163599 0.174649 0.166696 0.204734 0.157889 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 6.1921 0.8256 6.2133 0.8243 6.1445 6.1131 6.2179 0.8394 0.8287 6.2539 0.8402 0.8236 6.1457 5.9773 0.8411 0.8323 0.8382 0.7969 0.8190 0.7957 0.8369 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 -0.1921 0.1744 -0.2133 0.1757 -0.1445 -0.1131 -0.2179 0.1606 0.1713 -0.2539 0.1598 0.1764 -0.1457 0.0227 0.1589 0.1677 0.1618 0.2031 0.1810 0.2043 0.1631 3.8967 0.9674 3.8970 0.9680 3.9466 3.9075 3.9418 0.9699 0.9699 3.9510 0.9676 0.9620 3.9007 3.7222 0.9645 0.9714 0.9768 0.9443 0.9675 0.9550 0.9637 3.8967 0.9674 3.8970 0.9680 3.9466 3.9075 3.9418 0.9699 0.9699 3.9510 0.9676 0.9620 3.9007 3.7222 0.9645 0.9714 0.9768 0.9443 0.9675 0.9550 0.9637 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9344 0.9284 1.0444 0.9353 0.9437 0.9389 0.9544 1.7563 0.1873 0.9508 0.9858 0.1396 0.9436 0.9512 0.9384 0.9709 0.9589 0.9390 0.9136 1.1494 0.9314 0.8600 0.9164 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 -312.056390293220 0.46804 -0.89073 -0.42268 1.95280 -0.91320 1.03960 0.14647 -0.26931 -0.12285 1.12895 2.86956