Orca 5.0.4 RELEASE 1 2 18s5p2d1f 5s2p1d 4s3p2d1f 3s2p1d 0 1 2 3 C H H H 1 2 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 72 ENuc 10.3866085435 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 1.204e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 82 RIJ-COSX (HFX calculated with COS-X)) on IntName CH3_opt_orca HFTyp UHF Charge 0 Mult 2 NEL 9 Dim 72 ENuc 9.6799872980 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 1 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 2.109e-03 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.001 sec Total time needed 0.002 sec 6 1 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5188,1.9817,0;-4.6649,2.2841,0;-6.0916,1.572,.7146;-6.0916,2.0214,-.974; 0 2 Opt RIJCOSX CCSD(T) NUMGRAD cc-pVtz cc-pVtz/C output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 4 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5555,1.9742,-.0265;-4.5708,2.3213,-.0097;-6.1419,1.5444,.7505;-6.0988,2.0192,-.9738; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.57,1.971,-.0412;-4.5642,2.3224,-.0023;-6.1362,1.5424,.7682;-6.0965,2.0234,-.984; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5873,1.9667,-.0572;-4.5636,2.3186,.0153;-6.117,1.5449,.7879;-6.099,2.029,-1.0054; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5919,1.9654,-.0621;-4.5682,2.3153,.0225;-6.1072,1.5478,.7915;-6.0996,2.0306,-1.0114; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5932,1.9649,-.0643;-4.5732,2.3125,.0268;-6.1007,1.5502,.7924;-6.0999,2.0315,-1.0143; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5925,1.9651,-.0645;-4.5747,2.3119,.0273;-6.0998,1.5507,.7921;-6.0998,2.0316,-1.0142; 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5921,1.9651,-.0646;-4.5748,2.3119,.0272;-6.1,1.5507,.7919;-6.1,2.0315,-1.014; 0.00062 -0.00050 0.00012 -0.00099 0.00070 -0.00029 -0.00057 0.00042 -0.00015 0.00035 0.00089 -39.724436768801 -39.757749748448 -39.759867699386 -39.760891534868 -39.761016764306 -39.761059830404 -39.761064760606 -39.761065209539 0 1 2 3 C H H H 0.330420 -0.195051 -0.106447 -0.028922 0.816430 0.096506 0.062375 0.024690 0 1 2 3 C H H H 0.320777 -0.193306 -0.103747 -0.023724 0.798608 0.097317 0.067590 0.036485 0 1 2 3 C H H H 0.225933 -0.075352 -0.075258 -0.075323 0.873286 0.042256 0.042247 0.042212 0 1 2 3 C H H H 6.4148 0.8009 0.8616 0.9227 6.0000 1.0000 1.0000 1.0000 -0.4148 0.1991 0.1384 0.0773 3.8473 0.9553 0.9758 0.9853 2.9018 0.9523 0.9709 0.9777 0.9455 0.0030 0.0049 0.0076 0.9469 0.9694 0.9855 0 1 0 2 0 3 0 1 2 3 C H H H 6.4704 0.7872 0.8435 0.8989 6.0000 1.0000 1.0000 1.0000 -0.4704 0.2128 0.1565 0.1011 3.9449 0.9679 0.9877 0.9974 2.7525 0.9124 0.9243 0.9205 1.1924 0.0556 0.0634 0.0770 0.9056 0.9211 0.9258 0 1 0 2 0 3 0 1 2 3 C H H H 6.3720 0.8762 0.8752 0.8766 6.0000 1.0000 1.0000 1.0000 -0.3720 0.1238 0.1248 0.1234 3.8715 0.9806 0.9801 0.9809 2.9118 0.9743 0.9738 0.9747 0.9598 0.0062 0.0062 0.0063 0.9707 0.9701 0.9709 0 1 0 2 0 3 0.0000000 1.0000000 0 1 2 3 C H H H -0.414804 0.199150 0.138402 0.077252 1.164670 -0.032661 -0.054753 -0.077256 0.0000000 0 1 2 3 C H H H -0.470433 0.212841 0.156465 0.101126 1.085587 -0.015520 -0.029167 -0.040900 -0.0000000 1.0000000 0 1 2 3 C H H H -0.372025 0.123783 0.124827 0.123416 1.198231 -0.066033 -0.066068 -0.066130 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 1.0000 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 -305.0671 -26.6092 -17.7063 -15.0697 -10.4908 4.2205 5.9838 6.1778 9.8660 10.7146 11.9358 13.5963 16.9539 18.2460 20.2025 20.2275 20.2586 28.6664 29.2761 29.9586 30.9381 32.2845 33.4903 36.3779 38.4706 39.8965 41.8751 44.1073 54.6806 64.0940 64.6177 66.6835 69.6937 76.8920 78.4543 79.8836 80.2939 86.1000 86.8432 87.0620 87.8261 87.9070 88.5644 89.3545 96.8197 98.6872 100.1826 103.7006 107.5039 108.2230 108.6434 112.3364 114.5053 115.4544 115.9354 119.1013 121.9731 123.7781 125.1283 135.5324 139.0008 147.7710 148.2642 150.3568 151.2493 156.9425 157.4950 166.0331 171.3926 172.6224 192.6855 400.6609 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 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 -304.4701 -24.2063 -17.2915 -14.6576 3.3002 4.4546 6.0638 6.3109 9.9582 10.8279 14.8329 15.2373 17.4220 18.7984 20.4924 21.5758 21.7366 28.6670 30.0168 30.4805 31.1206 32.9284 34.1281 36.9539 38.6357 40.0178 42.0549 44.3300 55.1993 64.8924 66.6674 66.9544 70.2157 77.7314 78.9912 81.0760 81.4182 86.2433 87.5831 87.7125 88.8316 88.9036 89.3190 90.4647 96.9267 98.9078 100.2545 103.6990 107.6572 108.3946 108.8276 112.3427 114.5549 115.4528 116.0153 119.1422 122.0751 124.0497 125.3581 135.8617 139.0954 147.8261 148.3301 150.8045 151.4254 157.4247 157.7579 166.1549 171.6024 172.7639 192.7676 401.0903 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.3/rA:4nC3HHH/rB:s1;s1;s1;/rC:-5.5919,1.9651,-.0647;-4.5747,2.312,.0273;-6.1001,1.5507,.7918;-6.1001,2.0314,-1.0139; -39.54224358 10.38660854 -49.92885213 -72.82594934 22.89709722 -79.45355559 39.91131201 1.99075279 0.759904 0.5 0.750000 0.009904 -39.542243316 -0.177725182 -39.719968498 0.007138259 UHF -0.004468271 0.761349 0.5 0.750000 0.011349 -39.574380409 -0.178684704 -39.753065112 0.007482609 UHF -0.004684636 0.761594 0.5 0.750000 0.011594 -39.576393582 -0.178765381 -39.755158963 0.007553569 UHF -0.004708736 0.761880 0.5 0.750000 0.011880 -39.577269724 -0.178884162 -39.756153886 0.007667703 UHF -0.004737649 0.761835 0.5 0.750000 0.011835 -39.577434939 -0.178849436 -39.756284375 0.007646471 UHF -0.004732389 0.761746 0.5 0.750000 0.011746 -39.577543515 -0.178793761 -39.756337276 0.007606209 UHF -0.004722554 0.761710 0.5 0.750000 0.011710 -39.577574890 -0.178771347 -39.756346237 0.007589724 UHF -0.004718524 0.761706 0.5 0.750000 0.011706 -39.577578357 -0.178768789 -39.756347146 0.007587931 UHF -0.004718064 0.761706 0.5 0.750000 0.011706 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 1.0000 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 -305.6673 -25.7732 -15.7805 -15.7780 -10.4651 4.0833 6.0476 6.0485 10.2512 10.2540 11.9905 13.2953 16.9057 18.1000 18.1035 19.9223 19.9261 28.0375 29.0452 29.7026 29.7061 31.5285 34.4944 34.4982 39.2500 39.2526 42.0790 42.0808 49.4374 64.3525 64.9635 69.1031 69.1040 77.3083 77.3088 79.1393 79.1430 86.1181 86.9315 87.5952 87.9163 87.9270 89.0808 89.0960 95.1839 96.3820 100.3577 100.3618 106.5360 106.5412 107.7096 107.7121 113.4281 114.8192 114.8704 116.4365 116.4390 119.9510 119.9565 135.9902 140.9981 141.0118 141.8258 142.1456 142.1572 144.2512 144.2606 160.9421 163.9314 163.9476 178.6028 361.9780 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 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 -305.0434 -23.2968 -15.3959 -15.3931 3.3211 4.3603 6.1703 6.1713 10.3289 10.3315 14.5602 15.3518 17.6097 18.3675 18.3705 21.2812 21.2837 27.9592 29.8527 29.8564 30.3334 32.0906 35.1591 35.1636 39.3736 39.3763 42.2499 42.2517 49.9016 65.2165 66.9819 69.5314 69.5327 77.9147 77.9157 80.2009 80.2055 86.1732 88.0152 88.2592 88.2682 89.4465 90.1481 90.1578 95.2592 96.5483 100.3917 100.3957 106.6546 106.6599 107.9639 107.9666 113.3492 114.8678 114.9007 116.3632 116.3662 120.1053 120.1111 136.2556 141.1067 141.1207 142.0374 142.2036 142.2141 144.7941 144.8036 161.1463 164.0520 164.0682 178.6881 362.4659 DOWN -39.577577629 -0.178769472 -39.756347101 0.007588121 UHF -0.004718189 -0.0000000 0 1 2 3 C H H H -0.434420 0.144774 0.144748 0.144899 1.104903 -0.034959 -0.034967 -0.034977 0 1 2 3 C H H H 0.214656 -0.071588 -0.071544 -0.071524 0.848251 0.050597 0.050580 0.050572 0 1 2 3 C H H H 6.4344 0.8552 0.8553 0.8551 6.0000 1.0000 1.0000 1.0000 -0.4344 0.1448 0.1447 0.1449 3.9703 0.9907 0.9909 0.9906 2.7493 0.9211 0.9213 0.9210 1.2210 0.0696 0.0696 0.0696 0.9164 0.9166 0.9163 0 1 0 2 0 3 -39.761065290461 0.00062 -0.00043 0.00019 -0.00099 0.00059 -0.00040 -0.00057 0.00042 -0.00015 0.00047 0.00119 MDCI