Orca 5.0.4 RELEASE 1 2 25s9p5d4f3g2h 9s5p4d3f2g 7s6p5d4f3g2h 6s5p4d3f2g 0 1 C H 1 2 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; Method Hartree-Fock(GTOs) IntName CH_sp_orca HFTyp UHF Charge 0 Mult 2 NEL 7 Dim 207 ENuc 2.8334764222 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 off 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 1 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 1.385e-05 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.009 sec 6 1 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; 0 2 SP CCSD(T) aug-cc-pV5Z aug-cc-pV5Z/C TightSCF NoFrozenCore output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -0.21789 0.07826 -0.13963 0.37883 -0.13606 0.24277 -0.86584 0.31098 -0.55486 0.62153 1.57981 0 1 C H 0.796249 -0.796249 0.719047 0.280953 0 1 C H 6.2351 0.7649 6.0000 1.0000 -0.2351 0.2351 1.8226 0.8183 0.8159 0.8159 1.0067 0.0024 0.8159 0 1 0.0000000 1.0000000 0 1 C H -0.235110 0.235110 1.050994 -0.050994 12.0107 AuxInfo=1/0/N:1/CRV:1.1/rA:2nC1H/rB:s1;/rC:.0195,-.0339,.0775;-.2322,.4038,-.9229; -38.28437681 2.83347642 -41.11785323 -56.60805345 15.49020022 -76.54837888 38.26400208 2.00053248 0.759750 0.5 0.750000 0.009750 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 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -308.1982 -23.9273 -12.8793 -11.5807 0.4760 0.6167 1.7849 1.8289 2.3036 2.9288 4.4519 5.0236 5.0529 5.7067 5.7101 6.7895 7.1026 7.2073 8.0160 8.1967 8.6052 9.3556 11.2749 13.5678 13.6644 14.6428 14.6434 15.1524 15.1526 16.5522 16.5567 17.4770 17.9085 18.0432 18.2001 18.4760 19.9471 19.9726 19.9781 20.0687 20.9462 25.9933 26.5433 26.8860 29.8468 29.9697 33.7349 33.7349 35.7950 36.1225 37.8365 37.8399 38.1976 38.3445 39.7765 42.5880 42.5880 43.6611 43.6650 44.5701 44.5708 45.1943 45.3452 46.5245 46.5270 47.7043 47.7668 48.0765 48.7977 48.8019 49.3987 49.4206 49.8041 56.4404 56.6836 56.7706 64.1320 69.3596 69.5149 73.6436 74.6052 74.6057 74.8015 75.0011 81.5533 81.5533 82.3739 86.2432 86.4609 89.3459 89.3544 90.6467 94.0081 94.0081 94.8685 94.8685 95.9523 96.1487 96.7899 98.8393 98.8395 103.5665 103.5665 107.1399 107.6703 107.6834 109.3721 109.8101 110.9401 110.9401 111.3433 111.3444 112.1245 112.1420 112.9068 112.9074 115.8380 117.6440 117.6471 118.7021 119.3080 121.4961 121.9648 127.3854 131.8622 131.8642 133.1363 142.9565 143.1195 143.1304 143.2157 152.7478 160.4329 160.4339 166.2131 166.5355 168.2700 176.1337 176.6294 176.6450 187.0184 187.4207 205.2666 212.0635 212.4541 234.1162 240.7975 241.1746 242.9196 242.9196 244.8390 244.8390 245.4655 245.4658 255.2574 255.2696 257.5228 258.2680 267.6581 274.3128 274.3128 279.6505 281.7114 281.7140 282.3307 282.3500 282.9681 283.6579 284.9581 284.9823 290.7830 291.4329 291.4503 315.9876 317.3146 317.9988 326.9461 326.9488 349.5813 350.1097 357.8760 358.6243 358.6243 359.6506 359.6506 371.5641 371.5641 380.7483 380.7488 390.3692 390.3694 395.0025 395.2449 400.7436 404.4673 404.7403 411.1527 414.4867 414.4889 431.7806 482.1280 482.5006 486.2390 486.4057 514.6990 559.8381 1047.6439 UP 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -307.5705 -21.3641 -11.8437 0.6395 0.7536 1.3029 1.8445 2.5157 3.0245 3.3479 4.4948 5.0638 5.2599 5.8276 5.8280 6.8299 7.2282 7.3922 8.1157 8.4035 9.5557 10.2970 11.4992 13.6749 13.9734 14.7647 14.7654 15.2688 15.2691 16.8074 16.8344 17.6074 18.0348 18.0563 18.2673 18.7305 20.0994 20.4408 20.5100 20.5978 21.3108 26.6604 27.1515 28.1964 29.8435 30.2037 33.8189 33.8191 35.9827 36.2703 37.8918 37.8949 38.2152 38.5000 40.0486 42.8076 42.8076 44.1136 44.1266 45.0594 45.0637 45.4862 46.4006 47.0632 47.2390 47.7630 48.0078 48.2748 48.9952 49.0040 49.6297 50.1246 50.6199 56.4685 57.0412 57.0656 64.3375 69.6846 70.6145 73.8443 74.7983 74.8101 74.8977 75.7170 81.6594 81.6594 82.6428 86.2800 86.7557 89.4286 89.4421 90.7354 94.0308 94.0310 95.1505 95.1505 96.1062 97.0870 97.1092 99.0626 99.0630 103.7450 103.7450 107.3154 108.1808 108.2418 109.3939 110.1857 111.4663 111.4664 112.2625 112.2694 112.3576 112.3785 113.2349 113.2390 115.9688 118.3661 118.3798 118.7557 119.6058 121.6065 122.5556 127.6677 132.5880 132.6423 133.5113 143.0046 143.2725 143.2890 143.6402 153.0056 160.4773 160.4788 166.2999 167.0980 168.4062 176.3775 176.8536 176.8892 187.0259 187.6031 205.3571 212.1030 212.7418 234.5204 241.0387 242.4432 243.4123 243.4124 245.2482 245.2482 245.8065 245.8076 255.5426 255.5647 257.5962 258.6239 267.8522 275.1711 275.1716 280.0396 282.2354 282.2529 282.8817 282.9128 283.0576 284.1028 285.5337 285.5968 291.1125 291.9656 292.0129 316.1648 317.4380 318.5618 327.7363 327.7464 349.7236 350.7633 358.0917 358.6328 358.6328 359.6425 359.6425 371.6036 371.6036 380.7885 380.7894 390.3503 390.3506 394.9905 395.2875 400.7546 404.4561 404.8122 411.1393 414.5413 414.5443 431.8022 482.1471 482.6353 486.1970 486.4023 514.7446 559.8396 1047.8878 DOWN -38.284376913 -0.165572110 -38.449949022 0.010280540 UHF -0.004262130 0.0000000 0 1 C H -0.247541 0.247541 1.026821 -0.026821 0 1 C H 0.789290 -0.789290 0.717056 0.282944 0 1 C H 6.2475 0.7525 6.0000 1.0000 -0.2475 0.2475 2.1812 0.8310 0.7598 0.7598 1.4214 0.0712 0.7598 0 1 -38.454211152683 -0.21789 0.09136 -0.12653 0.37883 -0.15884 0.21999 -0.86584 0.36304 -0.50280 0.56322 1.43159 MDCI