Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 14s10p6d 8s4p1d 8s4p1d 4s 4s2p1d 5s4p3d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C O H H H H H H H H 1 2 1 3 3 4 5 5 5 5 5 5 5 5 146.9942 AuxInfo=1/0/N:5,4,1,3,6,2/CRV:5.1,6.3/rA:14nNSe3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.2205,.4075,-.7151;1.3137,.8308,.8216;.2475,-.6583,.6044;-.8338,-.5857,-.3659;-2.0251,.2792,.0259;2.1611,.4336,2.1302;2.668,-.5019,-.6451;2.9098,1.1114,-.956;-.0634,-.9663,1.5208;-1.1689,-1.6105,-.5463;-.4109,-.2455,-1.3133;-1.7432,1.3249,.1583;-2.7972,.2443,-.7437;-2.4781,-.0634,.9578; 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 391 RIJ-ON(X) (HFX calculated with O(N)) on functions 391 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 76 Dim 123 ENuc 502.7983190558 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 7.628e-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 0.001 sec Total time needed 0.003 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 391 RIJ-ON(X) (HFX calculated with O(N)) on functions 391 RIJ-COSX (HFX calculated with COS-X)) on IntName C2H8N2OSe_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 76 Dim 123 ENuc 502.8002867026 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 7.640e-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 0.001 sec Total time needed 0.004 sec 7 34 7 6 6 8 1 1 1 1 1 1 1 1 146.9942 AuxInfo=1/0/N:5,4,1,3,6,2/CRV:5.1,6.3/rA:14nNSe3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.2205,.4075,-.7151;1.3137,.8308,.8216;.2475,-.6583,.6044;-.8338,-.5857,-.3659;-2.0251,.2792,.0259;2.1611,.4337,2.1302;2.668,-.5019,-.6451;2.9098,1.1114,-.956;-.0634,-.9663,1.5208;-1.1689,-1.6105,-.5463;-.4109,-.2455,-1.3133;-1.7432,1.3249,.1583;-2.7972,.2443,-.7437;-2.4781,-.0634,.9578; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 146.9942 AuxInfo=1/0/N:5,4,1,3,6,2/CRV:5.1,6.3/rA:14nNSe3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.2286,.4048,-.7136;1.3129,.8337,.8158;.2489,-.6573,.5982;-.8361,-.584,-.3684;-2.0279,.2783,.0289;2.1528,.4423,2.1309;2.6724,-.5062,-.6402;2.9207,1.1062,-.953;-.0586,-.9678,1.5149;-1.1701,-1.609,-.5495;-.417,-.2415,-1.3165;-1.7476,1.3244,.1614;-2.8029,.2428,-.7377;-2.4763,-.0664,.9623; 146.9942 AuxInfo=1/0/N:5,4,1,3,6,2/CRV:5.1,6.3/rA:14nNSe3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.2256,.408,-.7128;1.3132,.8327,.819;.2492,-.6584,.6004;-.835,-.5849,-.3674;-2.0267,.2789,.0273;2.1556,.439,2.1316;2.6659,-.5051,-.6458;2.9189,1.1083,-.9519;-.0594,-.9681,1.5169;-1.1696,-1.6098,-.5474;-.4146,-.244,-1.3156;-1.7462,1.3252,.1574;-2.8016,.2419,-.7393;-2.4755,-.0635,.9614; -2665.563363077056 -2665.563376935632 -2665.563374227118 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C O H H H H H H H H -0.591540 0.804283 -0.434052 -0.183333 -0.386210 -0.577602 0.243865 0.236396 0.243394 0.127264 0.133116 0.126431 0.132788 0.125202 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C O H H H H H H H H 7.9107 32.9309 7.7177 6.2990 6.6539 8.6890 0.6343 0.6482 0.6462 0.7684 0.7573 0.7804 0.7771 0.7867 7.0000 34.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9107 1.0691 -0.7177 -0.2990 -0.6539 -0.6890 0.3657 0.3518 0.3538 0.2316 0.2427 0.2196 0.2229 0.2133 2.7123 3.5946 2.7961 3.7542 3.7175 1.8618 0.8457 0.8456 0.8452 0.8991 0.9047 0.9129 0.9117 0.9136 2.7123 3.5946 2.7961 3.7542 3.7175 1.8618 0.8457 0.8456 0.8452 0.8991 0.9047 0.9129 0.9117 0.9136 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9436 0.8204 0.8355 0.9136 1.6823 0.9804 0.8178 0.9728 0.9095 0.9021 0.9246 0.9201 0.9275 0 1 0 6 0 7 1 2 1 5 2 3 2 8 3 4 3 9 3 10 4 11 4 12 4 13 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C O H H H H H H H H -0.910749 1.069123 -0.717692 -0.299050 -0.653865 -0.688990 0.365700 0.351767 0.353780 0.231565 0.242693 0.219587 0.222863 0.213268 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 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 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 -12397.6823 -1600.7610 -1435.9348 -1435.9308 -1435.8770 -529.1741 -398.5560 -398.5063 -285.0300 -283.9541 -223.5702 -166.0959 -166.0772 -165.9039 -64.2387 -64.2137 -64.0739 -64.0316 -63.9851 -29.6021 -27.1206 -26.2239 -22.6452 -19.8577 -18.7092 -15.7016 -14.9215 -14.2328 -13.6550 -12.9888 -12.7119 -11.7778 -11.4966 -10.9893 -9.6323 -8.8933 -8.3759 -7.5428 0.8739 1.9476 3.0972 3.7822 4.4046 4.8093 5.2568 5.4125 5.6622 5.8162 6.1602 6.6579 7.6844 9.7024 12.5852 12.6260 13.4023 13.6247 14.3966 14.7182 15.3965 16.5847 16.8553 17.5832 17.6979 19.7138 21.9042 22.2149 23.3762 23.9202 25.2366 26.0317 26.9023 27.3174 27.3972 27.8205 28.5557 28.8088 29.0911 29.2524 29.2967 30.4794 31.0706 31.6225 33.5818 34.3057 39.1008 40.7496 41.1903 43.2775 44.9541 47.6425 48.3587 49.3513 51.8170 52.1328 52.7425 53.2972 54.2020 55.5831 56.5561 57.2545 58.8963 59.5265 60.3666 61.3642 62.7031 63.8602 66.1391 67.0676 67.3159 68.3923 69.2939 72.9157 75.3123 89.0065 89.7669 92.0327 93.9114 96.9789 371.1801 379.7364 518.8448 521.6924 695.8130 146.9942 AuxInfo=1/0/N:5,4,1,3,6,2/CRV:5.1,6.3/rA:14nNSe3NCCO1HHHHHHHH/rB:s1;s2;s3;s4;s2;s1;s1;s3;s4;s4;s5;s5;s5;/rC:2.2246,.4084,-.7115;1.3131,.8315,.8206;.2492,-.66,.6007;-.8347,-.5856,-.3672;-2.0256,.2798,.0267;2.1555,.4368,2.1328;2.6673,-.5035,-.6461;2.9143,1.1109,-.9545;-.0601,-.9693,1.5172;-1.1706,-1.6103,-.5464;-.4138,-.2458,-1.3156;-1.7443,1.3262,.1546;-2.8011,.2418,-.7393;-2.4738,-.0607,.9617; -2665.58798480 502.79831906 -3168.38630386 -4703.68496336 1535.29865950 -5327.56644947 2661.97846467 2.00135595 38.000040046171 38.000040046171 76.000080092341 -67.745872419773 -3.985393979615 -71.731266399388 -0.006527849 -0.006524765 -0.006525777 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 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 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 -12397.6794 -1600.7581 -1435.9320 -1435.9279 -1435.8741 -529.1695 -398.5566 -398.5014 -285.0322 -283.9558 -223.5676 -166.0934 -166.0745 -165.9012 -64.2363 -64.2113 -64.0714 -64.0289 -63.9824 -29.6013 -27.1160 -26.2233 -22.6431 -19.8575 -18.7088 -15.7083 -14.9206 -14.2320 -13.6568 -12.9880 -12.7127 -11.7766 -11.4952 -10.9898 -9.6191 -8.8973 -8.3732 -7.5421 0.8753 1.9577 3.1006 3.7838 4.4130 4.8095 5.2561 5.4126 5.6637 5.8081 6.1558 6.6591 7.6864 9.6967 12.5839 12.6286 13.3985 13.6262 14.3942 14.7183 15.3900 16.5905 16.8720 17.5880 17.6956 19.7120 21.8990 22.2110 23.3630 23.9257 25.2652 26.0265 26.9073 27.3134 27.4035 27.8175 28.5411 28.7992 29.0838 29.2472 29.2962 30.4794 31.0699 31.6334 33.5966 34.3020 39.0688 40.7425 41.2049 43.2781 44.9568 47.6316 48.3655 49.3477 51.8266 52.1339 52.7481 53.2984 54.1976 55.5958 56.5803 57.2450 58.8916 59.5522 60.3598 61.3680 62.7026 63.8637 66.1202 67.0627 67.3140 68.3770 69.3000 72.9088 75.3056 89.0089 89.7738 92.0291 93.9142 96.9918 371.1780 379.7162 518.8458 521.6884 695.8171 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C O H H H H H H H H -0.911776 1.069756 -0.717620 -0.298956 -0.654003 -0.689077 0.365954 0.352074 0.353737 0.231579 0.242424 0.219688 0.222932 0.213288 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C O H H H H H H H H -0.591574 0.804271 -0.434222 -0.183231 -0.386290 -0.577629 0.243978 0.236568 0.243331 0.127296 0.132959 0.126480 0.132826 0.125235 0 1 2 3 4 5 6 7 8 9 10 11 12 13 N Se N C C O H H H H H H H H 7.9118 32.9302 7.7176 6.2990 6.6540 8.6891 0.6340 0.6479 0.6463 0.7684 0.7576 0.7803 0.7771 0.7867 7.0000 34.0000 7.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.9118 1.0698 -0.7176 -0.2990 -0.6540 -0.6891 0.3660 0.3521 0.3537 0.2316 0.2424 0.2197 0.2229 0.2133 2.7119 3.5949 2.7961 3.7547 3.7175 1.8619 0.8456 0.8456 0.8453 0.8991 0.9046 0.9129 0.9117 0.9136 2.7119 3.5949 2.7961 3.7547 3.7175 1.8619 0.8456 0.8456 0.8453 0.8991 0.9046 0.9129 0.9117 0.9136 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9441 0.8201 0.8353 0.9131 1.6825 0.9806 0.8178 0.9727 0.9096 0.9023 0.9246 0.9201 0.9274 0 1 0 6 0 7 1 2 1 5 2 3 2 8 3 4 3 9 3 10 4 11 4 12 4 13 -0.006526208 -2665.563373633682 -13.94818 13.29177 -0.65641 -8.06470 8.16186 0.09716 -8.25208 7.26689 -0.98518 1.18782 3.01919