Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 N Si F N C H H H H H H 1 2 3 1 4 5 5 5 5 5 5 87.1080032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSi3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:2.3383,.2391,-.3737;.8687,-.3643,.047;.8597,-1.7875,.7005;-.5652,.397,-.1652;-1.8978,-.0736,.2494;2.4873,1.149,-.7863;3.1991,-.2728,-.2331;-.5811,1.2865,-.6485;-2.389,.6988,.8358;-2.503,-.3064,-.6233;-1.8171,-.9659,.8635; 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 313 RIJ-ON(X) (HFX calculated with O(N)) on functions 313 RIJ-COSX (HFX calculated with COS-X)) on IntName CFH6N2Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 90 ENuc 244.8155680045 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 1.205e-02 Time for diagonalization 0.001 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 313 RIJ-ON(X) (HFX calculated with O(N)) on functions 313 RIJ-COSX (HFX calculated with COS-X)) on IntName CFH6N2Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 90 ENuc 244.8535616336 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 1.205e-02 Time for diagonalization 0.001 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 0.003 sec 7 14 9 7 6 1 1 1 1 1 1 87.1080032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSi3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:2.3383,.2391,-.3737;.8687,-.3643,.047;.8597,-1.7875,.7005;-.5652,.397,-.1652;-1.8978,-.0736,.2494;2.4873,1.149,-.7863;3.1991,-.2728,-.2331;-.5811,1.2865,-.6485;-2.389,.6988,.8358;-2.503,-.3064,-.6233;-1.8171,-.9659,.8635; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 87.1080032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSi3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:2.3384,.2379,-.3756;.8683,-.3652,.0432;.8592,-1.7847,.7048;-.5653,.3974,-.1653;-1.8977,-.0741,.2489;2.4875,1.1482,-.7876;3.1994,-.2726,-.2313;-.5812,1.2885,-.6455;-2.3887,.6972,.837;-2.5032,-.3053,-.624;-1.8167,-.9675,.8614; 87.1080032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSi3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:2.3387,.2378,-.3755;.8685,-.3638,.0449;.8583,-1.7854,.7019;-.5652,.3983,-.1639;-1.8977,-.0742,.249;2.4877,1.1474,-.7888;3.1995,-.273,-.2313;-.5813,1.2895,-.6441;-2.3905,.6976,.8349;-2.5016,-.3078,-.6244;-1.8164,-.9663,.8634; -539.520408454352 -539.520420362930 -539.520416654590 0 1 2 3 4 5 6 7 8 9 10 N Si F N C H H H H H H -0.470175 0.846391 -0.158492 -0.336272 -0.242265 0.298580 0.304807 0.294218 0.155605 0.153575 0.154029 0 1 2 3 4 5 6 7 8 9 10 N Si F N C H H H H H H 7.8843 12.6114 9.4062 7.7058 6.5065 0.5706 0.5609 0.5837 0.7173 0.7180 0.7352 7.0000 14.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8843 1.3886 -0.4062 -0.7058 -0.5065 0.4294 0.4391 0.4163 0.2827 0.2820 0.2648 2.9527 3.7790 1.0660 3.0628 3.5870 0.7970 0.7896 0.7971 0.8839 0.8824 0.8991 2.9527 3.7790 1.0660 3.0628 3.5870 0.7970 0.7896 0.7971 0.8839 0.8824 0.8991 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.3270 0.7816 0.7746 1.0109 1.3611 0.8740 0.7804 0.8949 0.8939 0.9075 0 1 0 5 0 6 1 2 1 3 3 4 3 7 4 8 4 9 4 10 1.0000000 0 1 2 3 4 5 6 7 8 9 10 N Si F N C H H H H H H -0.884272 1.388599 -0.406250 -0.705842 -0.506500 0.429367 0.439107 0.416282 0.282666 0.282035 0.264808 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 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 -1824.9247 -689.1260 -404.5370 -404.3908 -289.6157 -158.5962 -112.2102 -112.1356 -112.0361 -41.9940 -32.8104 -32.0941 -25.8715 -23.1108 -21.6741 -21.1658 -20.7147 -20.1153 -19.5529 -18.9480 -18.3981 -16.8531 -15.8058 -14.2048 -5.1374 -4.6260 -2.8933 -1.4944 -0.9120 0.2045 0.8481 1.1226 1.4952 1.6907 2.2224 2.8862 5.7644 8.1305 8.2438 8.4433 8.9542 9.8649 10.8098 11.5481 13.4737 14.0955 16.1105 16.8072 18.8693 19.6189 20.3731 21.2898 21.7440 22.9985 23.3127 23.7256 24.2987 25.5224 27.0384 28.1644 28.4782 29.0652 29.2153 30.3189 32.8664 33.7823 34.9655 35.4255 37.1976 41.0163 41.7028 43.0306 44.1783 47.9275 48.3471 50.7368 53.8731 54.6288 56.4696 58.3821 60.1733 61.8068 63.0703 65.5511 68.9450 76.5176 368.4700 512.0229 514.3762 887.3920 87.1080032 AuxInfo=1/0/N:5,3,1,4,2/CRV:5.3/rA:11nNSi3FNCHHHHHH/rB:s1;s2;s2;s4;s1;s1;s4;s5;s5;s5;/rC:2.3392,.2371,-.376;.8686,-.3621,.0457;.8569,-1.7849,.7004;-.5651,.4,-.1616;-1.8977,-.0747,.2488;2.4881,1.1457,-.7916;3.1998,-.2739,-.2313;-.5815,1.2923,-.6397;-2.3933,.6972,.8321;-2.4989,-.3112,-.6257;-1.8159,-.9655,.8651; -539.53163434 244.81556800 -784.34720234 -1220.02284015 435.67563781 -1076.60279124 537.07115690 2.00458129 23.999948782421 23.999948782421 47.999897564842 -28.424767021461 -2.218390615924 -30.643157637385 -0.004191401 -0.004191551 -0.004191599 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 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 -1824.9202 -689.1180 -404.5369 -404.3930 -289.6162 -158.5928 -112.2066 -112.1325 -112.0324 -41.9857 -32.8120 -32.0980 -25.8723 -23.1086 -21.6764 -21.1706 -20.7088 -20.1085 -19.5464 -18.9487 -18.3990 -16.8531 -15.8090 -14.2075 -5.1321 -4.6228 -2.9032 -1.4903 -0.9136 0.2038 0.8457 1.1261 1.4910 1.6976 2.2267 2.8905 5.7644 8.1339 8.2482 8.4451 8.9582 9.8636 10.8106 11.5416 13.4646 14.0933 16.1066 16.8025 18.8747 19.6338 20.3585 21.2885 21.7410 22.9888 23.3053 23.7272 24.2988 25.5303 27.0616 28.1801 28.4804 29.0692 29.2168 30.3338 32.8809 33.7952 34.9734 35.4117 37.1951 41.0129 41.7082 43.0410 44.1505 47.9295 48.3681 50.7355 53.8487 54.6241 56.5090 58.3718 60.1672 61.8240 63.0538 65.5528 68.9541 76.5071 368.4701 512.0234 514.3772 887.3912 1.0000000 0 1 2 3 4 5 6 7 8 9 10 N Si F N C H H H H H H -0.884152 1.388348 -0.406456 -0.705809 -0.506452 0.429333 0.439293 0.416227 0.282738 0.281957 0.264973 0 1 2 3 4 5 6 7 8 9 10 N Si F N C H H H H H H -0.470038 0.846134 -0.158770 -0.336212 -0.242161 0.298582 0.304947 0.294178 0.155730 0.153500 0.154109 0 1 2 3 4 5 6 7 8 9 10 N Si F N C H H H H H H 7.8842 12.6117 9.4065 7.7058 6.5065 0.5707 0.5607 0.5838 0.7173 0.7180 0.7350 7.0000 14.0000 9.0000 7.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.8842 1.3883 -0.4065 -0.7058 -0.5065 0.4293 0.4393 0.4162 0.2827 0.2820 0.2650 2.9529 3.7791 1.0656 3.0628 3.5867 0.7970 0.7895 0.7971 0.8840 0.8823 0.8991 2.9529 3.7791 1.0656 3.0628 3.5867 0.7970 0.7895 0.7971 0.8840 0.8823 0.8991 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.3273 0.7816 0.7744 1.0104 1.3614 0.8738 0.7804 0.8950 0.8939 0.9074 0 1 0 5 0 6 1 2 1 3 3 4 3 7 4 8 4 9 4 10 -0.004191697 -539.520415641570 -4.39164 4.84870 0.45705 4.88703 -3.68354 1.20348 -1.68140 1.07745 -0.60395 1.42198 3.61439