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 17 18 19 N C C C F N C C H H H H H H H H H H H H 1 2 2 2 3 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2092,.7045,-.1718;-1.9207,-.565,.0156;-3.3988,-.3847,-.2638;.0587,.889,.077;.5167,2.0868,-.1267;.8973,-.0048,.5169;2.3377,.2022,.7578;3.1807,-.1819,-.4441;-1.7243,1.4913,-.5447;-1.772,-.9003,1.0446;-1.4977,-1.3147,-.6576;-3.8517,.335,.417;-3.9095,-1.3349,-.1247;-3.5776,-.067,-1.2909;.5557,-.9503,.6178;2.4998,1.2374,1.0478;2.5856,-.4081,1.6242;3.0341,-1.2246,-.7243;4.2338,-.0536,-.1992;2.9613,.4434,-1.3084; 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 524 RIJ-ON(X) (HFX calculated with O(N)) on functions 524 RIJ-COSX (HFX calculated with COS-X)) on IntName C5FH12N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 64 Dim 144 ENuc 403.0639535018 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 5.692e-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 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 524 RIJ-ON(X) (HFX calculated with O(N)) on functions 524 RIJ-COSX (HFX calculated with COS-X)) on IntName C5FH12N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 64 Dim 144 ENuc 403.3964916575 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 5.694e-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 0.004 sec 7 6 6 6 9 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2092,.7045,-.1718;-1.9207,-.565,.0156;-3.3988,-.3847,-.2638;.0587,.889,.077;.5167,2.0868,-.1267;.8973,-.0048,.5169;2.3377,.2022,.7578;3.1807,-.1819,-.4441;-1.7243,1.4913,-.5447;-1.772,-.9003,1.0446;-1.4977,-1.3147,-.6576;-3.8517,.335,.417;-3.9095,-1.3349,-.1247;-3.5776,-.067,-1.2909;.5557,-.9503,.6178;2.4998,1.2374,1.0478;2.5856,-.4081,1.6242;3.0341,-1.2246,-.7243;4.2338,-.0536,-.1992;2.9613,.4434,-1.3084; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2088,.7037,-.1689;-1.9215,-.5645,.0191;-3.3981,-.3843,-.268;.0597,.8864,.0791;.519,2.0845,-.1263;.8982,-.0078,.5191;2.3386,.2006,.7573;3.1789,-.1802,-.4467;-1.7231,1.4929,-.538;-1.7782,-.8967,1.05;-1.4957,-1.316,-.6504;-3.8537,.3392,.4068;-3.9103,-1.3332,-.126;-3.5722,-.072,-1.2974;.5555,-.9525,.6237;2.4991,1.2361,1.048;2.5889,-.4097,1.6232;3.0352,-1.2229,-.7278;4.2323,-.0491,-.2046;2.9561,.4455,-1.3098; 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2072,.7028,-.1549;-1.9247,-.5612,.0359;-3.3941,-.3851,-.2872;.0629,.8794,.0897;.5267,2.0762,-.1232;.9003,-.0162,.5297;2.3423,.1941,.7551;3.1713,-.1742,-.4591;-1.719,1.5005,-.5095;-1.8055,-.8791,1.0745;-1.4849,-1.3211,-.6149;-3.8637,.354,.3606;-3.9116,-1.3293,-.1336;-3.5466,-.0966,-1.3267;.5525,-.9574,.649;2.5011,1.2288,1.0506;2.6024,-.4189,1.6163;3.0346,-1.2163,-.7456;4.2265,-.036,-.2285;2.9365,.4553,-1.316; 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2065,.7042,-.1448;-1.9261,-.5582,.0485;-3.3901,-.3876,-.3011;.0644,.8779,.0974;.5307,2.0731,-.1201;.9009,-.0182,.5379;2.345,.1901,.7536;3.1653,-.1712,-.4684;-1.718,1.5059,-.4907;-1.8237,-.8653,1.0922;-1.4753,-1.324,-.5875;-3.8707,.3609,.3277;-3.9101,-1.3294,-.1409;-3.5263,-.115,-1.3471;.5494,-.9567,.6667;2.5064,1.2229,1.0544;2.6105,-.4276,1.6097;3.0279,-1.2119,-.7596;4.2221,-.033,-.2452;2.9241,.4628,-1.3203; 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2057,.708,-.1301;-1.9273,-.553,.0676;-3.3826,-.3932,-.3219;.0661,.8794,.1087;.5353,2.0713,-.1153;.901,-.0171,.5509;2.3487,.1847,.7516;3.1549,-.168,-.4825;-1.7188,1.5134,-.4647;-1.8492,-.8436,1.118;-1.4594,-1.3274,-.5452;-3.8802,.3667,.2799;-3.9047,-1.3325,-.1543;-3.4933,-.1421,-1.3762;.5445,-.9516,.6933;2.5176,1.2136,1.0617;2.621,-.4428,1.5982;3.0105,-1.2055,-.7815;4.2145,-.035,-.2696;2.9069,.4745,-1.3262; 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2055,.7099,-.1255;-1.9271,-.5511,.0742;-3.3793,-.3959,-.3289;.0665,.8818,.1122;.5365,2.0722,-.1144;.9008,-.0142,.5564;2.3499,.1835,.7513;3.1505,-.1674,-.4876;-1.7207,1.5148,-.4577;-1.8565,-.8359,1.1267;-1.4532,-1.3286,-.5302;-3.8833,.3657,.2655;-3.901,-1.3354,-.1614;-3.4808,-.1494,-1.3852;.543,-.9474,.7038;2.5234,1.2103,1.0653;2.624,-.4493,1.5933;2.9994,-1.2031,-.7896;4.2113,-.04,-.2775;2.9019,.4792,-1.328; -406.023717944480 -406.023736730163 -406.023776148282 -406.023789757097 -406.023800188468 -406.023802148920 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C F N C C H H H H H H H H H H H H -0.165990 -0.152260 -0.365263 0.296723 -0.053792 -0.156838 -0.142529 -0.367114 0.304256 0.143246 0.142896 0.149822 0.166680 0.148106 0.294266 0.156703 0.154359 0.141692 0.162040 0.142997 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C F N C C H H H H H H H H H H H H 7.6217 6.3285 6.6888 5.0604 9.2234 7.6253 6.3327 6.6444 0.5688 0.7329 0.7300 0.7406 0.7143 0.7447 0.5727 0.7146 0.7163 0.7598 0.7242 0.7559 7.0000 6.0000 6.0000 6.0000 9.0000 7.0000 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 -0.6217 -0.3285 -0.6888 0.9396 -0.2234 -0.6253 -0.3327 -0.6444 0.4312 0.2671 0.2700 0.2594 0.2857 0.2553 0.4273 0.2854 0.2837 0.2402 0.2758 0.2441 3.0988 3.6229 3.6863 3.7913 1.2118 3.1140 3.6123 3.6741 0.7983 0.8813 0.8784 0.8956 0.8908 0.8974 0.7965 0.8851 0.8803 0.9048 0.8930 0.9047 3.0988 3.6229 3.6863 3.7913 1.2118 3.1140 3.6123 3.6741 0.7983 0.8813 0.8784 0.8956 0.8908 0.8974 0.7965 0.8851 0.8803 0.9048 0.8930 0.9047 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8584 1.3378 0.7773 0.9920 0.8891 0.8873 0.9069 0.9015 0.9080 1.0923 1.3531 0.8535 0.7760 0.9779 0.8932 0.8924 0.9160 0.9003 0.9149 0 1 0 3 0 8 1 2 1 9 1 10 2 11 2 12 2 13 3 4 3 5 5 6 5 14 6 7 6 15 6 16 7 17 7 18 7 19 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N C C C F N C C H H H H H H H H H H H H -0.621712 -0.328470 -0.688778 0.939637 -0.223355 -0.625328 -0.332734 -0.644406 0.431207 0.267050 0.269992 0.259422 0.285677 0.255348 0.427264 0.285407 0.283684 0.240159 0.275814 0.244121 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 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 -689.6652 -405.1041 -405.0178 -294.8975 -290.1230 -289.8222 -288.0685 -287.7676 -43.7304 -35.5114 -33.6145 -28.4919 -27.7175 -25.3681 -24.5016 -23.9281 -23.1244 -22.5263 -21.5804 -19.8813 -19.4916 -19.3100 -19.1203 -18.0258 -17.7214 -16.5864 -16.3996 -16.0758 -15.8127 -15.3590 -15.2421 -13.7353 -4.0041 -1.7376 -1.4585 -0.2469 -0.1065 0.4700 0.9150 1.2826 1.3915 1.4568 1.7679 1.8963 2.1458 2.1933 2.3555 2.9475 3.1100 3.4683 4.8693 7.1967 7.7990 8.2780 8.5169 9.6134 9.9522 10.2173 10.5744 10.6527 11.3229 11.6141 11.8987 12.9902 13.8173 13.9729 15.7915 16.5621 18.9335 19.4552 20.9854 21.3756 21.4818 22.1656 22.4643 22.8671 23.0302 23.4107 24.1021 24.1904 24.3890 24.5271 24.8817 25.2686 25.4055 25.7471 26.8461 27.2631 27.6151 29.4130 29.5554 30.1171 30.8223 33.4614 33.7113 34.9028 35.1952 36.2810 36.9590 39.6331 40.0940 41.1262 41.5941 43.8150 44.7656 46.7743 47.6973 47.9195 48.7127 49.9034 50.4038 50.6056 51.4859 52.5986 52.7938 53.3395 55.5700 56.7316 57.8763 58.6529 59.6679 59.9639 60.7860 61.3060 61.5465 62.7732 64.9122 66.3298 67.1492 67.7195 68.6601 69.2609 71.8475 75.7959 80.6018 82.3169 367.0083 367.4084 374.7090 375.4763 377.3833 519.0577 521.7101 888.0142 107.06530319999999 AuxInfo=1/0/N:3,8,2,7,4,5,1,6/E:(1,2)(3,4)(7,8)/CRV:5.3/rA:20nNCCC3FNCCHHHHHHHHHHHH/rB:s1;s2;s1;s4;s4;s6;s7;s1;s2;s2;s3;s3;s3;s6;s7;s7;s8;s8;s8;/rC:-1.2051,.71,-.1254;-1.9266,-.5509,.0753;-3.3783,-.3964,-.33;.0667,.8829,.1124;.5369,2.0727,-.1156;.9006,-.0124,.5586;2.3501,.1836,.7516;3.1489,-.1672,-.4887;-1.7216,1.5136,-.4586;-1.857,-.8343,1.1282;-1.4519,-1.3293,-.5271;-3.8839,.3638,.2649;-3.8993,-1.3368,-.1649;-3.4779,-.1483,-1.3861;.5431,-.9454,.7076;2.5254,1.2098,1.0669;2.6247,-.4512,1.592;2.9938,-1.202,-.7918;4.2102,-.0433,-.2789;2.9011,.4812,-1.3279; -406.05339369 403.06395350 -809.11734719 -1339.25505377 530.13770658 -809.16690918 403.11351549 2.00729293 32.000030811534 32.000030811534 64.000061623068 -29.720938617630 -2.801245980979 -32.522184598609 -0.008937107 -0.008937970 -0.008940383 -0.008941757 -0.008944223 -0.008945477 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 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 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