Orca 5.0.4 RELEASE 1 2 15s8p3d2f1g 7s3p2d1f 7s4p3d2f1g 4s3p2d1f 0 1 2 C H H 1 2 2 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 117 ENuc 6.1779345899 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 1.803e-04 Time for diagonalization 0.002 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 0.003 sec Method Hartree-Fock(GTOs) RI-approximation to the Coulomb term is turned on functions 71 RIJ-COSX (HFX calculated with COS-X)) on IntName CH2_T_opt_orca HFTyp UHF Charge 0 Mult 3 NEL 8 Dim 117 ENuc 6.2033923502 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 1.869e-04 Time for diagonalization 0.002 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 0.003 sec 6 1 1 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5538,2.6205,0;-5.4838,2.6205,0;-7.368,2.8109,-.679; 0 3 Opt RIJCOSX NoFrozenCore MP2 DEF2-QZVPP DEF2-QZVPP/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:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.559,2.6187,.0064;-5.4906,2.6225,-.0071;-7.356,2.8107,-.6783; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5656,2.6148,.0206;-5.498,2.6256,-.0182;-7.342,2.8116,-.6813; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5677,2.6127,.0279;-5.4995,2.6269,-.0227;-7.3383,2.8124,-.6843; 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5676,2.6125,.0288;-5.4989,2.6269,-.0228;-7.3391,2.8126,-.685; 0.23864 -0.15866 0.07998 0.17235 -0.11452 0.05783 -0.61464 0.40846 -0.20617 0.22858 0.58099 0.23864 -0.15896 0.07967 0.17235 -0.11474 0.05761 -0.61464 0.40925 -0.20539 0.22771 0.57879 MP2 UNRELAXED -39.088849175526 -39.089099683079 -39.089285473254 -39.089322771076 -39.089325154874 0 1 2 C H H 0.417089 -0.212114 -0.204975 1.663820 0.170448 0.165732 0 1 2 C H H 0.415904 -0.211503 -0.204402 1.662297 0.171184 0.166520 0 1 2 C H H 0.411262 -0.209234 -0.202028 1.643105 0.180526 0.176370 0 1 2 C H H 0.418210 -0.209074 -0.209136 1.663941 0.168015 0.168043 0 1 2 C H H 0.417157 -0.208548 -0.208609 1.662482 0.168745 0.168773 0 1 2 C H H 6.2590 0.8701 0.8709 6.0000 1.0000 1.0000 -0.2590 0.1299 0.1291 3.8539 0.9945 0.9948 1.9402 0.9760 0.9762 1.9137 0.0185 0.0186 0.9700 0.9702 0 1 0 2 0 1 2 C H H 6.2595 0.8698 0.8706 6.0000 1.0000 1.0000 -0.2595 0.1302 0.1294 3.9349 1.0033 1.0036 1.8635 0.9372 0.9371 2.0713 0.0661 0.0665 0.9318 0.9317 0 1 0 2 0 1 2 C H H 6.2833 0.8580 0.8587 6.0000 1.0000 1.0000 -0.2833 0.1420 0.1413 3.9011 1.0066 1.0068 1.8845 0.9510 0.9510 2.0167 0.0556 0.0557 0.9422 0.9423 0 1 0 2 0 1 2 C H H 6.2466 0.8767 0.8767 6.0000 1.0000 1.0000 -0.2466 0.1233 0.1233 3.8554 0.9947 0.9944 1.9491 0.9782 0.9779 1.9063 0.0165 0.0165 0.9747 0.9744 0 1 0 2 0 1 2 C H H 6.2471 0.8764 0.8765 6.0000 1.0000 1.0000 -0.2471 0.1236 0.1235 3.9348 1.0038 1.0034 1.8722 0.9392 0.9389 2.0626 0.0646 0.0646 0.9362 0.9359 0 1 0 2 -0.0000000 2.0000000 0 1 2 C H H -0.258985 0.129897 0.129087 2.211666 -0.105518 -0.106148 -0.0000000 0 1 2 C H H -0.259506 0.130155 0.129351 2.204896 -0.102147 -0.102749 -0.0000000 0 1 2 C H H -0.283271 0.141961 0.141310 2.100112 -0.050241 -0.049871 0.0000000 2.0000000 0 1 2 C H H -0.246627 0.123320 0.123307 2.194333 -0.097211 -0.097122 -0.0000000 0 1 2 C H H -0.247098 0.123554 0.123544 2.187917 -0.094000 -0.093917 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -306.4774 -25.8326 -17.0100 -12.0487 -11.1133 3.1779 4.5466 5.7471 5.9327 6.3876 7.7126 12.8234 14.1592 14.8867 16.1084 16.1736 19.5789 20.6878 23.3263 23.3873 24.0734 25.1838 25.3644 25.4718 26.8415 32.3610 33.4084 37.0273 40.2336 50.8461 50.9820 51.2052 54.0568 54.8622 54.8810 55.0199 55.0714 57.2880 58.3186 59.0836 61.4044 67.9951 68.4044 69.1276 72.0619 72.2637 74.7660 75.8078 76.1124 77.6245 78.4234 79.5322 80.0712 93.6735 96.4250 100.0550 103.9409 106.4336 107.3507 110.5170 122.5509 137.8124 137.9379 142.6661 143.7560 147.9178 154.1919 155.6985 156.2556 162.3572 163.2211 164.2187 164.3928 167.9142 168.2466 170.2538 172.6474 173.7713 174.2725 174.6466 176.7004 179.3123 181.5564 186.7873 190.2973 192.0096 194.4070 203.7557 208.5891 211.2587 212.2443 212.8326 213.0949 214.0423 215.4140 215.6471 218.0482 228.0786 229.9173 230.5396 230.7045 231.0649 239.0938 242.4778 245.2087 245.8799 246.3981 278.5146 279.9619 283.6704 283.8138 285.8456 310.6027 326.6407 349.5511 802.9445 4079.1553 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 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 -305.2028 -21.1232 -16.2384 2.4801 2.7939 3.5246 4.7220 6.6074 7.7345 8.8852 8.9718 13.8182 15.1915 16.0148 18.2143 18.3420 19.9406 21.4360 23.7052 23.9544 25.2051 26.0902 27.3574 27.3795 28.1812 32.6896 33.5882 37.6569 40.7625 52.3553 52.5025 52.7367 55.1862 55.7377 55.7430 57.8387 58.1041 58.2518 59.3543 60.0754 62.4493 68.5439 68.8645 69.7532 72.6465 73.1474 75.0945 76.5016 77.1618 77.9045 78.9561 79.6494 81.8995 94.1030 96.6612 100.8596 104.6206 107.4102 107.9961 111.5152 122.9785 139.2199 139.3542 143.5234 144.6288 148.7228 154.9885 156.5349 157.0369 163.5566 164.2534 164.9767 165.4659 169.7491 170.2065 171.0330 173.5242 174.3838 174.8111 175.5161 177.4857 179.7803 182.6306 187.7541 191.5596 192.6496 195.5254 204.1938 208.7924 211.4057 212.4970 213.0373 213.2444 214.1953 215.5349 215.7226 218.2935 228.4230 230.0380 230.6134 230.8066 231.1349 239.3836 242.5576 245.2457 245.9556 246.5371 278.7271 280.2143 283.8500 284.1828 286.1735 310.8304 326.8146 349.9878 803.5032 4079.3756 DOWN 12.0107 AuxInfo=1/0/N:1/CRV:1.2/rA:3nC2HH/rB:s1;s1;/rC:-6.5675,2.6125,.0287;-5.4987,2.6269,-.0227;-7.3393,2.8126,-.685; -38.94009501 6.17793459 -45.11802960 -63.95854944 18.84051984 -77.85906107 38.91896607 2.00054290 2.018226 1.0 2.000000 0.018226 2.017405 1.0 2.000000 0.017405 -39.089099683 2.016350 1.0 2.000000 0.016350 2.016010 1.0 2.000000 0.016010 2.016022 1.0 2.000000 0.016022 2.016033 1.0 2.000000 0.016033 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -306.4970 -25.8886 -16.8963 -12.3180 -11.1436 3.1864 4.6001 5.7160 5.9290 6.2417 8.0780 13.0470 13.9078 14.9702 15.9824 16.0915 20.0699 20.6980 23.0266 23.7441 24.0298 25.0466 25.2060 26.0655 26.1854 32.2933 33.2350 36.7792 40.0497 50.5822 50.8781 51.3605 53.7510 54.6685 55.0166 55.6199 55.9112 57.4231 58.3378 59.0234 62.0312 66.5537 69.1949 69.8918 71.1452 72.6602 74.3701 75.5168 76.4737 77.8183 78.9878 79.3465 79.8836 94.0250 96.5750 99.9135 104.5307 104.6731 108.6691 109.7357 118.2000 137.5803 137.7425 144.8559 146.3382 147.7540 153.3401 156.5170 156.6681 162.1666 163.2711 164.6540 164.8567 167.4669 167.6975 171.8175 172.2151 172.5957 173.0892 175.8432 177.3464 181.8999 184.1767 187.3242 191.6173 192.2562 194.0297 202.5637 208.2652 211.7529 211.9682 212.6483 212.7877 212.9747 216.1024 216.1915 216.8199 230.0342 230.3962 231.4238 231.5414 233.8392 238.3689 244.1943 244.1967 244.9819 245.4873 275.7632 277.9643 282.4264 283.7472 289.5070 305.1993 320.0868 349.0757 798.4687 4074.7319 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 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 -305.2147 -21.2454 -16.0677 2.3861 2.7951 3.5148 4.7822 6.4628 7.8090 8.8827 9.1502 14.0027 14.9927 16.1055 18.0346 18.2427 20.4136 21.5000 23.6407 24.0921 25.6747 25.9336 26.7009 27.2814 28.1929 32.5910 33.4356 37.4306 40.6238 52.0345 52.3427 52.9297 54.9752 56.2234 56.7799 57.6541 57.9949 58.4306 59.4332 60.3124 62.8517 67.1095 69.6192 70.7004 71.7410 73.7030 74.6917 76.3816 76.8606 78.2083 79.1161 79.8174 81.7648 94.4459 96.8524 100.7479 105.2284 105.7067 109.3411 110.7512 118.6355 138.9412 139.1216 145.6822 147.2135 148.5883 154.1356 157.2834 157.5396 163.4549 164.3327 165.5812 166.1600 168.9474 169.6572 172.7212 172.8430 173.2281 173.5905 176.6302 178.1269 182.2698 185.2172 188.4578 192.8351 192.9541 195.1761 203.0497 208.4664 211.8947 212.1448 212.8207 213.0525 213.2401 216.2108 216.2990 217.0336 230.3104 230.4475 231.4706 231.6940 234.1105 238.6693 244.2479 244.2697 245.0620 245.6360 275.9696 278.2094 282.7767 284.1347 289.7230 305.4390 320.2736 349.5282 799.0387 4074.9605 DOWN -0.0000000 0 1 2 C H H -0.272345 0.136193 0.136152 2.088518 -0.044341 -0.044176 0 1 2 C H H 0.412767 -0.206350 -0.206416 1.644013 0.177974 0.178013 0 1 2 C H H 6.2723 0.8638 0.8638 6.0000 1.0000 1.0000 -0.2723 0.1362 0.1362 3.9007 1.0066 1.0063 1.8902 0.9514 0.9511 2.0106 0.0552 0.0552 0.9452 0.9449 0 1 0 2 -39.089325870190 0.23864 -0.15502 0.08361 0.17235 -0.11190 0.06045 -0.61464 0.39913 -0.21551 0.23893 0.60732 MP2 RELAXED