Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C N C C C C C O H H H H H H H H 1 2 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 116.077 AuxInfo=1/0/N:6,5,7,4,8,2,1,3,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:17nNC3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:2.763,.5764,-.1434;1.948,-.5025,-.3727;.6049,-.288,-.0863;-.3367,-1.2339,-.5036;-1.6443,-1.0343,-.3848;-2.2377,.2199,.1834;-1.1617,1.0452,.8201;.1336,.7899,.6642;2.3612,-1.5666,-.7696;2.4154,1.5069,-.2986;3.7138,.4339,-.4386;.0798,-2.1365,-.9222;-2.3094,-1.8199,-.7165;-2.76,.7909,-.5954;-3.01,-.0221,.9216;-1.4428,1.8692,1.4618;.8828,1.3718,1.1808; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 529 RIJ-ON(X) (HFX calculated with O(N)) on functions 529 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H8N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 151 ENuc 437.4357270794 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 COSX micro iterations for RIJONX calc off 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 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.846e-03 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 0.002 sec Total time needed 0.026 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 529 RIJ-ON(X) (HFX calculated with O(N)) on functions 529 RIJ-COSX (HFX calculated with COS-X)) on IntName C6H8N2O_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 66 Dim 151 ENuc 437.4199904159 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 COSX micro iterations for RIJONX calc off 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 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 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 1.845e-03 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.005 sec 7 6 7 6 6 6 6 6 8 1 1 1 1 1 1 1 1 116.077 AuxInfo=1/0/N:6,5,7,4,8,2,1,3,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:17nNC3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:2.763,.5764,-.1434;1.948,-.5025,-.3727;.6049,-.288,-.0863;-.3367,-1.2339,-.5036;-1.6443,-1.0343,-.3848;-2.2377,.2199,.1834;-1.1617,1.0452,.8201;.1336,.7899,.6642;2.3612,-1.5666,-.7696;2.4154,1.5069,-.2986;3.7138,.4339,-.4386;.0798,-2.1365,-.9222;-2.3094,-1.8199,-.7165;-2.76,.7909,-.5954;-3.01,-.0221,.9216;-1.4428,1.8692,1.4618;.8828,1.3718,1.1808; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -417.268447607183 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C N C C C C C O H H H H H H H H -0.395695 0.131291 -0.094894 -0.057132 -0.184989 -0.231291 -0.176456 -0.080724 -0.269212 0.253367 0.262858 0.159109 0.139459 0.131975 0.132576 0.138908 0.140850 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C N C C C C C O H H H H H H H H 7.8356 5.3225 7.5788 5.9555 6.3311 6.4321 6.3136 5.9803 8.4325 0.6376 0.6229 0.7173 0.7754 0.7678 0.7723 0.7761 0.7488 7.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8356 0.6775 -0.5788 0.0445 -0.3311 -0.4321 -0.3136 0.0197 -0.4325 0.3624 0.3771 0.2827 0.2246 0.2322 0.2277 0.2239 0.2512 2.8576 4.1193 3.1875 3.6879 3.7947 3.7119 3.8189 3.7030 2.1961 0.8464 0.8424 0.8922 0.9217 0.8890 0.8948 0.9214 0.8996 2.8576 4.1193 3.1875 3.6879 3.7947 3.7119 3.8189 3.7030 2.1961 0.8464 0.8424 0.8922 0.9217 0.8890 0.8948 0.9214 0.8996 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0896 0.8232 0.8290 1.0273 1.9818 0.9851 0.9913 1.8250 0.8859 0.9867 0.9232 0.9906 0.8980 0.9072 1.8320 0.9217 0.8969 0 1 0 9 0 10 1 2 1 8 2 3 2 7 3 4 3 11 4 5 4 12 5 6 5 13 5 14 6 7 6 15 7 16 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C N C C C C C O H H H H H H H H -0.835576 0.677542 -0.578769 0.044510 -0.331101 -0.432118 -0.313564 0.019682 -0.432514 0.362407 0.377079 0.282715 0.224623 0.232249 0.227725 0.223865 0.251246 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 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 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 -529.5369 -399.7057 -398.8992 -287.9184 -285.3477 -285.0259 -284.3394 -284.2793 -284.0572 -31.9138 -29.1664 -27.4841 -24.5624 -23.4012 -21.0407 -19.2376 -18.6700 -17.3674 -15.8069 -15.4896 -14.6994 -14.1255 -13.8212 -13.5869 -13.2786 -13.0365 -11.6284 -11.1897 -10.7674 -9.3486 -8.8353 -8.6187 -6.5409 0.7970 1.3542 3.3345 3.6403 4.3294 4.6099 5.1447 5.4749 5.9448 6.1651 6.1867 6.7700 7.4329 8.3218 8.8327 9.1236 9.8539 10.9173 12.1944 12.9329 13.4829 14.3493 14.7586 15.1344 15.5375 15.5883 16.3518 16.5386 17.5340 17.8225 18.0308 18.5690 19.1895 19.2823 20.3628 20.7709 22.3613 22.5408 24.3184 25.0854 25.3285 25.4303 26.2865 26.4845 26.8487 27.1740 27.3729 27.9491 28.3089 28.7563 28.8853 29.8049 31.0616 31.3996 31.6033 33.4484 34.4316 35.2424 36.1056 37.0078 38.5455 38.9959 39.4641 40.3762 41.4654 42.9708 43.1879 44.5631 46.2602 47.5108 48.6672 49.6806 49.8071 50.2650 52.0557 52.3992 53.5200 54.5103 55.3435 55.8624 56.9558 57.3485 58.7509 59.3173 59.9829 60.2754 61.1309 62.3047 63.3573 64.3716 64.7065 65.7581 67.0194 67.4819 68.8801 70.5611 71.7278 72.3306 72.7334 73.0289 74.2466 75.2044 77.0043 77.2601 80.1756 81.9435 84.4278 90.1866 93.6722 365.0328 369.1576 378.9030 380.4188 386.3336 387.4456 522.8975 528.8585 701.0563 116.077 AuxInfo=1/0/N:6,5,7,4,8,2,1,3,9/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,9.1/rA:17nNC3NC3C3CC3C3O1HHHHHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s1;s1;s4;s5;s6;s6;s7;s8;/rC:2.7635,.576,-.1425;1.9483,-.503,-.371;.6052,-.2883,-.0852;-.3365,-1.2336,-.5038;-1.6442,-1.0341,-.3855;-2.238,.2196,.184;-1.1619,1.0456,.8196;.1334,.7903,.6643;2.3612,-1.5666,-.7697;2.4156,1.5061,-.2995;3.7139,.4332,-.4392;.08,-2.1359,-.9232;-2.3092,-1.8193,-.7184;-2.7617,.7904,-.5939;-3.009,-.0234,.9231;-1.4431,1.8703,1.4604;.8824,1.3727,1.1806; -417.29111366 437.43572708 -854.72684074 -1433.22422337 578.49738262 -831.52822462 414.23711095 2.00737260 33.000035006649 33.000035006649 66.000070013297 -30.973758283991 -2.907587193898 -33.881345477889 -0.009460223 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 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 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 -529.5371 -399.7062 -398.8980 -287.9183 -285.3486 -285.0269 -284.3400 -284.2804 -284.0587 -31.9144 -29.1658 -27.4829 -24.5630 -23.4016 -21.0414 -19.2374 -18.6697 -17.3649 -15.8055 -15.4896 -14.6994 -14.1257 -13.8203 -13.5874 -13.2790 -13.0380 -11.6295 -11.1900 -10.7670 -9.3507 -8.8344 -8.6201 -6.5415 0.7961 1.3534 3.3335 3.6441 4.3294 4.6105 5.1433 5.4737 5.9445 6.1636 6.1860 6.7667 7.4316 8.3203 8.8316 9.1225 9.8541 10.9176 12.1953 12.9341 13.4831 14.3481 14.7579 15.1337 15.5356 15.5904 16.3499 16.5352 17.5333 17.8282 18.0292 18.5661 19.1879 19.2835 20.3646 20.7723 22.3594 22.5388 24.3201 25.0848 25.3354 25.4356 26.2865 26.4842 26.8500 27.1741 27.3738 27.9500 28.3083 28.7589 28.8856 29.7967 31.0621 31.3971 31.6049 33.4499 34.4337 35.2442 36.0923 37.0030 38.5564 38.9960 39.4594 40.3740 41.4641 42.9622 43.1728 44.5665 46.2624 47.5111 48.6691 49.6764 49.8093 50.2659 52.0530 52.4033 53.5213 54.5124 55.3419 55.8607 56.9505 57.3486 58.7599 59.3080 59.9807 60.2793 61.1267 62.2924 63.3592 64.3689 64.7079 65.7635 67.0126 67.4735 68.8832 70.5591 71.7255 72.3296 72.7345 73.0311 74.2488 75.2072 76.9936 77.2546 80.1739 81.9451 84.4230 90.1859 93.6720 365.0327 369.1540 378.9020 380.4174 386.3323 387.4475 522.8949 528.8584 701.0587 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C N C C C C C O H H H H H H H H -0.835404 0.677324 -0.578900 0.044482 -0.331021 -0.432123 -0.313499 0.019699 -0.432481 0.362353 0.377027 0.282729 0.224617 0.232236 0.227780 0.223860 0.251322 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C N C C C C C O H H H H H H H H -0.395810 0.131243 -0.094945 -0.057109 -0.184951 -0.231298 -0.176418 -0.080691 -0.269157 0.253353 0.262832 0.159119 0.139466 0.131980 0.132588 0.138916 0.140881 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N C N C C C C C O H H H H H H H H 7.8354 5.3227 7.5789 5.9555 6.3310 6.4321 6.3135 5.9803 8.4325 0.6376 0.6230 0.7173 0.7754 0.7678 0.7722 0.7761 0.7487 7.0000 6.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8354 0.6773 -0.5789 0.0445 -0.3310 -0.4321 -0.3135 0.0197 -0.4325 0.3624 0.3770 0.2827 0.2246 0.2322 0.2278 0.2239 0.2513 2.8575 4.1196 3.1874 3.6879 3.7947 3.7119 3.8189 3.7030 2.1961 0.8464 0.8424 0.8922 0.9217 0.8890 0.8948 0.9214 0.8995 2.8575 4.1196 3.1874 3.6879 3.7947 3.7119 3.8189 3.7030 2.1961 0.8464 0.8424 0.8922 0.9217 0.8890 0.8948 0.9214 0.8995 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0897 0.8233 0.8290 1.0274 1.9819 0.9850 0.9911 1.8250 0.8859 0.9868 0.9232 0.9906 0.8981 0.9072 1.8321 0.9217 0.8969 0 1 0 9 0 10 1 2 1 8 2 3 2 7 3 4 3 11 4 5 4 12 5 6 5 13 5 14 6 7 6 15 7 16 -0.009459863 -417.268449132138 -4.82935 4.60393 -0.22542 3.52455 -2.17797 1.34659 1.14834 -1.03963 0.10872 1.36965 3.48137