Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 14s10p6d 4s 4s2p1d 4s2p1d 5s4p3d 2s 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 C C N C C Se N C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 1 1 3 2 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 203.05899999999997 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,3,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:31nCCNCCSeNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:1.3688,.079,2.3978;1.3474,1.0917,1.264;1.3479,.4469,-.0693;2.566,.6726,-.9035;2.6559,-.1042,-2.1954;.1745,-.6189,-.7387;-1.3349,-.456,.0692;-2.3099,-1.5654,-.1551;-1.8905,-2.6524,-1.1162;-1.8295,.6883,.8687;-1.9535,1.9585,.0423;1.4327,.626,3.3383;.4723,-.5395,2.447;2.2398,-.5713,2.3383;.511,1.7882,1.3371;2.2485,1.7042,1.2798;3.4077,.4348,-.2475;2.5913,1.7503,-1.092;2.703,-1.1866,-2.0584;3.5977,.1724,-2.6704;1.8812,.1529,-2.9237;-3.2242,-1.0745,-.4985;-2.5118,-1.9776,.8384;-2.7091,-3.3714,-1.1646;-1.0227,-3.2291,-.7832;-1.7441,-2.3039,-2.1407;-1.2052,.8191,1.7526;-2.8053,.3734,1.2375;-.9988,2.3322,-.3293;-2.6283,1.824,-.8015;-2.378,2.7362,.6772; 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 768 RIJ-ON(X) (HFX calculated with O(N)) on functions 768 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H20N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 114 Dim 222 ENuc 1094.3752716525 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 6.537e-03 Time for diagonalization 0.008 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 0.013 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 768 RIJ-ON(X) (HFX calculated with O(N)) on functions 768 RIJ-COSX (HFX calculated with COS-X)) on IntName C8H20N2Se_opt_orca HFTyp RHF Charge 2 Mult 1 NEL 114 Dim 222 ENuc 1094.5064419074 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 6.519e-03 Time for diagonalization 0.006 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 0.010 sec 6 6 7 6 6 34 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 203.05899999999997 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,3,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:31nCCNCCSeNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:1.3688,.079,2.3978;1.3474,1.0917,1.264;1.3479,.4469,-.0693;2.566,.6726,-.9035;2.6559,-.1042,-2.1954;.1745,-.6189,-.7387;-1.3349,-.456,.0692;-2.3099,-1.5654,-.1551;-1.8905,-2.6524,-1.1162;-1.8295,.6883,.8687;-1.9535,1.9585,.0423;1.4327,.626,3.3383;.4723,-.5395,2.447;2.2398,-.5713,2.3383;.511,1.7882,1.3371;2.2485,1.7042,1.2798;3.4077,.4348,-.2475;2.5913,1.7503,-1.092;2.703,-1.1866,-2.0584;3.5977,.1724,-2.6704;1.8812,.1529,-2.9237;-3.2242,-1.0745,-.4985;-2.5118,-1.9776,.8384;-2.7091,-3.3714,-1.1646;-1.0227,-3.2291,-.7832;-1.7441,-2.3039,-2.1407;-1.2052,.8191,1.7526;-2.8053,.3734,1.2375;-.9988,2.3322,-.3293;-2.6283,1.824,-.8015;-2.378,2.7362,.6772; 2 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 -2825.192129940048 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 C C N C C Se N C C C C H H H H H H H H H H H H H H H H H H H H -0.365699 -0.152832 -0.135827 -0.141116 -0.395110 0.961296 -0.136219 -0.140925 -0.395096 -0.152732 -0.365106 0.188149 0.133966 0.164088 0.161136 0.181227 0.181570 0.182026 0.157113 0.203926 0.156996 0.181336 0.182100 0.203988 0.156753 0.157333 0.160601 0.180984 0.134301 0.163907 0.187868 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 C C N C C Se N C C C C H H H H H H H H H H H H H H H H H H H H 6.6668 6.3656 7.5099 6.3176 6.7688 32.8290 7.5103 6.3175 6.7688 6.3655 6.6651 0.6751 0.7743 0.7127 0.6980 0.6593 0.6701 0.6674 0.7280 0.6407 0.7310 0.6705 0.6672 0.6406 0.7314 0.7276 0.6985 0.6597 0.7740 0.7133 0.6757 6.0000 6.0000 7.0000 6.0000 6.0000 34.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6668 -0.3656 -0.5099 -0.3176 -0.7688 1.1710 -0.5103 -0.3175 -0.7688 -0.3655 -0.6651 0.3249 0.2257 0.2873 0.3020 0.3407 0.3299 0.3326 0.2720 0.3593 0.2690 0.3295 0.3328 0.3594 0.2686 0.2724 0.3015 0.3403 0.2260 0.2867 0.3243 3.6287 3.5105 3.1537 3.5206 3.6378 2.9935 3.1535 3.5201 3.6376 3.5104 3.6287 0.8698 0.9110 0.8859 0.8678 0.8536 0.8500 0.8462 0.8858 0.8541 0.8879 0.8503 0.8461 0.8540 0.8880 0.8857 0.8681 0.8537 0.9109 0.8861 0.8701 3.6287 3.5105 3.1537 3.5206 3.6378 2.9935 3.1535 3.5201 3.6376 3.5104 3.6287 0.8698 0.9110 0.8859 0.8678 0.8536 0.8500 0.8462 0.8858 0.8541 0.8879 0.8503 0.8461 0.8540 0.8880 0.8857 0.8681 0.8537 0.9109 0.8861 0.8701 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9536 0.8725 0.9105 0.8937 0.8008 0.8545 0.8562 0.8142 1.3265 0.1725 0.9885 0.8445 0.8403 0.8861 0.8563 0.8835 1.3269 0.8136 0.8008 0.9884 0.8450 0.8401 0.8563 0.8836 0.8860 0.9528 0.8547 0.8565 0.9109 0.8940 0.8728 0 1 0 11 0 12 0 13 1 2 1 14 1 15 2 3 2 5 2 6 3 4 3 16 3 17 4 18 4 19 4 20 5 6 6 7 6 9 7 8 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 2.0000000 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 C C N C C Se N C C C C H H H H H H H H H H H H H H H H H H H H -0.666764 -0.365634 -0.509874 -0.317622 -0.768779 1.170997 -0.510301 -0.317478 -0.768836 -0.365542 -0.665086 0.324948 0.225733 0.287300 0.302008 0.340692 0.329860 0.332555 0.271980 0.359263 0.269035 0.329477 0.332803 0.359419 0.268618 0.272358 0.301505 0.340291 0.226030 0.286719 0.324326 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -12408.1716 -1611.3024 -1446.4709 -1446.4448 -1446.4389 -410.3980 -410.3940 -293.9313 -293.9307 -293.9065 -293.9000 -291.7914 -291.7896 -291.6580 -291.6546 -234.0492 -176.5847 -176.4610 -176.4410 -74.6629 -74.6421 -74.6045 -74.4725 -74.4664 -39.3113 -37.8005 -32.8542 -32.2331 -32.1112 -30.5359 -29.7498 -28.1828 -27.6389 -27.5647 -25.5673 -24.4563 -24.3225 -23.6674 -23.5466 -23.2275 -22.6621 -21.6665 -21.5232 -21.1982 -21.1322 -20.3744 -20.1972 -19.8175 -19.7450 -19.5733 -19.4716 -19.4518 -19.3281 -19.3248 -19.0491 -18.9815 -17.2871 -12.5652 -8.5082 -8.4725 -4.8985 -4.4683 -4.0406 -3.9243 -3.6789 -3.5042 -3.3011 -2.8281 -2.7181 -2.3908 -2.2463 -2.1066 -1.9327 -1.8881 -1.7025 -1.6121 -1.5641 -1.4544 -1.3062 -1.2993 -1.2549 -0.8621 -0.8549 -0.3673 -0.1653 -0.0105 0.2807 0.6328 0.8410 2.3026 3.4934 3.7088 4.3296 4.4753 5.3468 5.5260 5.8517 6.1160 6.3269 6.6414 6.9715 7.4868 7.5794 7.6351 8.1783 8.7570 9.0711 9.0799 9.7034 9.7570 10.0797 10.6012 10.9524 11.0158 11.4936 11.8681 13.2199 13.8686 14.9932 15.6374 16.3439 18.1596 18.6647 18.7246 18.9675 19.0026 19.0438 19.2150 19.4848 20.2324 20.5244 20.5582 20.6877 20.7541 20.9411 21.2424 21.4217 21.5606 21.6709 21.8438 21.9449 22.2607 22.5303 23.2197 23.2545 23.3073 23.6705 24.1384 24.6799 27.2014 27.5873 29.2271 29.6757 30.4237 30.7395 33.5788 34.0235 34.6060 35.8682 36.0799 36.1811 37.4159 37.6391 39.5252 40.0322 42.2620 43.3267 43.6171 43.6697 44.5801 45.2973 45.8427 46.0119 46.1160 46.3782 46.5100 46.5975 46.9205 48.4393 49.0598 49.2278 50.7700 51.5340 52.6012 52.7276 53.7786 55.2021 55.8782 55.9074 56.2176 56.4651 57.8129 57.9093 58.4099 58.6597 58.7899 58.9238 59.0950 59.4591 62.3384 62.4110 64.1550 64.3913 66.0500 66.3667 67.4590 67.5880 76.9660 77.8165 80.0329 85.0658 85.3033 362.4228 362.9844 363.8271 364.2846 370.3951 370.9581 371.7881 373.2264 513.0065 513.3951 203.05899999999997 AuxInfo=1/0/N:1,5,9,11,2,4,8,10,3,7,6/E:(1,2,3,4)(5,6,7,8)(9,10)/rA:31nCCNCCSeNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s7;s8;s7;s10;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s8;s8;s9;s9;s9;s10;s10;s11;s11;s11;/rC:1.3691,.0938,2.3974;1.3429,1.0999,1.2578;1.3472,.4468,-.0714;2.5669,.6684,-.904;2.6594,-.1152,-2.1917;.1756,-.6226,-.7381;-1.3336,-.4599,.07;-2.3115,-1.5653,-.1613;-1.8939,-2.6478,-1.128;-1.8253,.6805,.8766;-1.9532,1.9539,.0556;1.4307,.6462,3.3349;.4753,-.5284,2.45;2.2429,-.553,2.3414;.5024,1.792,1.3265;2.2406,1.7173,1.2703;3.4073,.4342,-.2451;2.5922,1.7451,-1.0982;2.7068,-1.1968,-2.0487;3.6019,.1595,-2.6665;1.8856,.1376,-2.9224;-3.2242,-1.0699,-.5028;-2.5151,-1.9825,.8297;-2.7141,-3.3647,-1.1811;-1.0276,-3.2281,-.7976;-1.7459,-2.2939,-2.1505;-1.1967,.8084,1.758;-2.7993,.3637,1.2487;-.9999,2.3292,-.318;-2.631,1.8222,-.7862;-2.3758,2.7289,.6949; -2825.22857613 1094.37527165 -3919.60384779 -6053.34834770 2133.74449991 -5645.25372719 2820.02515106 2.00184517 57.000236073399 57.000236073399 114.000472146798 -82.471541681463 -5.573962352215 -88.045504033678 -0.018797257 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 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 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