Orca 5.0.4 RELEASE 1 2 3 4 10s7p1d 8s4p1d 8s4p1d 4s 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Si F C C C C C C H H H H H H 1 2 3 3 3 3 3 3 4 4 4 4 4 4 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSi3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.5018,-.1285,-.4274;3.3439,1.1486,-.7911;.7645,-.0099,-.1222;.0632,-1.2059,.1415;-1.2964,-1.162,.3657;-1.9594,.0614,.3342;-1.2763,1.249,.0796;.0813,1.2238,-.1518;3.2778,-1.3687,-.3844;.573,-2.1624,.1689;-1.8439,-2.0725,.5644;-3.0265,.0911,.5113;-1.8111,2.188,.0629;.6082,2.148,-.3516; 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 460 RIJ-ON(X) (HFX calculated with O(N)) on functions 460 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH6Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 64 Dim 135 ENuc 394.6601351227 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 4.889e-04 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 0.005 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 460 RIJ-ON(X) (HFX calculated with O(N)) on functions 460 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH6Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 64 Dim 135 ENuc 394.6826103430 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 4.888e-04 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 14 9 6 6 6 6 6 6 1 1 1 1 1 1 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSi3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.5018,-.1285,-.4274;3.3439,1.1486,-.7911;.7645,-.0099,-.1222;.0632,-1.2059,.1415;-1.2964,-1.162,.3657;-1.9594,.0614,.3342;-1.2763,1.249,.0796;.0813,1.2238,-.1518;3.2778,-1.3687,-.3844;.573,-2.1624,.1689;-1.8439,-2.0725,.5644;-3.0265,.0911,.5113;-1.8111,2.188,.0629;.6082,2.148,-.3516; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSi3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.5022,-.1284,-.4228;3.3413,1.1452,-.8055;.7647,-.0087,-.1195;.0639,-1.2054,.1421;-1.2962,-1.1621,.3643;-1.9595,.0612,.333;-1.2764,1.2492,.0808;.0815,1.2249,-.1488;3.2782,-1.3686,-.379;.5736,-2.1619,.1689;-1.8437,-2.0731,.561;-3.0269,.0903,.5083;-1.8114,2.1882,.0642;.6088,2.1492,-.3469; 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSi3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.5008,-.1297,-.428;3.343,1.1457,-.7977;.7639,-.0085,-.1226;.0639,-1.2054,.1404;-1.2959,-1.162,.3648;-1.9593,.0612,.3343;-1.2766,1.2493,.0807;.0809,1.225,-.1511;3.2785,-1.3688,-.376;.5736,-2.1619,.1664;-1.843,-2.0729,.5627;-3.0264,.0904,.5115;-1.8116,2.1883,.0646;.608,2.1492,-.3502; 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSi3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.5013,-.1296,-.4248;3.3458,1.147,-.7847;.7639,-.0079,-.1223;.0644,-1.2049,.1418;-1.2954,-1.1617,.3663;-1.9593,.0611,.3343;-1.2772,1.2491,.0788;.0804,1.2252,-.1529;3.2752,-1.3717,-.3918;.5745,-2.1612,.1698;-1.842,-2.0726,.5659;-3.0263,.0902,.5117;-1.8125,2.1879,.0614;.6072,2.1492,-.3534; 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSi3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.5008,-.1302,-.4265;3.3445,1.1452,-.7931;.7637,-.0076,-.1225;.0644,-1.2048,.1408;-1.2955,-1.1618,.3653;-1.9592,.0611,.3343;-1.2771,1.2493,.08;.0804,1.2256,-.1517;3.2769,-1.3705,-.3816;.5744,-2.1612,.1675;-1.8421,-2.0729,.5637;-3.0263,.09,.5116;-1.8124,2.1882,.0635;.6074,2.1497,-.3513; -620.276587903840 -620.276574750626 -620.276588893772 -620.276596594324 -620.276594429674 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Si F C C C C C C H H H H H H 0.898132 -0.164469 -0.248022 -0.071476 -0.107541 -0.032618 -0.104100 -0.064358 0.052316 0.162223 0.170118 0.171817 0.170386 0.167592 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Si F C C C C C C H H H H H H 12.8612 9.3996 6.2130 6.2315 6.1946 6.1885 6.1938 6.2205 0.9312 0.7276 0.7104 0.7033 0.7094 0.7155 14.0000 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.1388 -0.3996 -0.2130 -0.2315 -0.1946 -0.1885 -0.1938 -0.2205 0.0688 0.2724 0.2896 0.2967 0.2906 0.2845 3.3184 1.0800 3.6923 3.7619 3.7908 3.7451 3.7744 3.7694 0.9790 0.8891 0.8839 0.8798 0.8834 0.8864 3.3184 1.0800 3.6923 3.7619 3.7908 3.7451 3.7744 3.7694 0.9790 0.8891 0.8839 0.8798 0.8834 0.8864 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0263 1.1794 0.9214 1.2362 1.2461 1.4815 0.8988 1.3782 0.8926 1.3651 0.8893 1.4832 0.8924 0.8950 0 1 0 2 0 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Si F C C C C C C H H H H H H 1.138821 -0.399571 -0.213027 -0.231493 -0.194642 -0.188458 -0.193811 -0.220467 0.068818 0.272422 0.289615 0.296705 0.290602 0.284486 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 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 -1824.5186 -689.0548 -290.0073 -289.8708 -289.7444 -289.4352 -289.0942 -289.0680 -158.3212 -111.9590 -111.8094 -111.6816 -41.8711 -31.1846 -28.0352 -27.9386 -24.0308 -23.6077 -22.5406 -21.0811 -20.2285 -19.9481 -19.4962 -19.0650 -18.6852 -18.1659 -17.3769 -16.7008 -15.8210 -15.5883 -13.4492 -13.0105 -7.4226 -4.5779 -4.3548 -4.2057 -3.2219 -0.8521 0.1484 0.2107 0.7829 1.0798 1.3750 2.5751 2.7300 3.8596 4.1147 4.4684 4.8162 6.0323 6.3028 7.1220 7.8545 8.5941 9.5477 9.6895 10.1715 10.6297 11.3937 11.6925 12.1628 12.3567 12.5570 12.7822 13.2841 13.4547 13.9702 14.2479 15.8789 16.2625 16.7884 17.8812 19.3913 21.2358 21.4757 21.8771 22.1243 23.2848 23.5645 23.7653 24.4992 25.2499 25.4100 26.8383 27.3963 28.4852 28.8676 28.9326 29.4252 30.2629 30.5484 31.1373 31.5287 31.8243 34.9530 35.8152 37.0667 37.1430 37.3296 37.4788 38.1199 39.8858 41.4620 44.6913 45.6373 46.9776 50.8686 51.0072 53.2353 53.4369 54.5442 54.6656 55.1805 55.3839 59.0813 59.2975 59.9273 64.8665 66.7550 69.1332 69.3165 70.0098 70.4657 71.2711 72.3161 75.4771 78.6861 88.5497 355.3841 366.1540 366.5798 378.1638 379.6681 390.4510 886.9067 119.1481032 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSi3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.5008,-.1305,-.4265;3.3449,1.1445,-.7935;.7637,-.0072,-.1226;.0646,-1.2046,.1407;-1.2953,-1.1618,.3652;-1.9592,.061,.3343;-1.2773,1.2494,.0801;.0802,1.226,-.1516;3.2767,-1.3708,-.3812;.5746,-2.1609,.1673;-1.8418,-2.073,.5636;-3.0263,.0897,.5115;-1.8127,2.1881,.0637;.6072,2.15,-.3512; -620.28601018 394.66013512 -1014.94614530 -1622.74136854 607.79522324 -1237.55020390 617.26419372 2.00489550 32.000045141769 32.000045141769 64.000090283537 -35.440939520255 -2.895678558305 -38.336618078560 -0.008019770 -0.008019763 -0.008019727 -0.008019694 -0.008019608 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 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 -1824.5166 -689.0479 -290.0082 -289.8745 -289.7438 -289.4355 -289.0958 -289.0700 -158.3194 -111.9571 -111.8080 -111.6794 -41.8643 -31.1872 -28.0377 -27.9405 -24.0313 -23.6103 -22.5382 -21.0815 -20.2243 -19.9420 -19.4952 -19.0635 -18.6872 -18.1691 -17.3770 -16.7032 -15.8252 -15.5870 -13.4507 -13.0121 -7.4214 -4.5709 -4.3595 -4.2040 -3.2318 -0.8525 0.1490 0.2091 0.7859 1.0839 1.3739 2.5735 2.7294 3.8607 4.1141 4.4635 4.8140 6.0343 6.2980 7.1260 7.8578 8.5888 9.5487 9.6887 10.1742 10.6174 11.3931 11.6917 12.1584 12.3566 12.5565 12.7881 13.2873 13.4544 13.9774 14.2470 15.8743 16.2549 16.7793 17.8912 19.3886 21.2326 21.4742 21.8779 22.1222 23.2824 23.5631 23.7672 24.5024 25.2496 25.4104 26.8360 27.3706 28.4893 28.8686 28.9377 29.4392 30.2612 30.5559 31.1443 31.5276 31.8336 34.9529 35.8155 37.0672 37.1400 37.3250 37.4770 38.1318 39.8877 41.4550 44.6908 45.6394 46.9737 50.8674 51.0017 53.2371 53.4405 54.5473 54.6602 55.1847 55.3777 59.0842 59.2937 59.9266 64.8672 66.7504 69.1323 69.3135 70.0113 70.4743 71.2700 72.3168 75.4766 78.6868 88.5504 355.3848 366.1539 366.5774 378.1722 379.6632 390.4535 886.9062 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Si F C C C C C C H H H H H H 1.138614 -0.399656 -0.212767 -0.231954 -0.194926 -0.188220 -0.194169 -0.219863 0.068889 0.272485 0.289619 0.296696 0.290646 0.284607 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Si F C C C C C C H H H H H H 0.897914 -0.164630 -0.247757 -0.071778 -0.107509 -0.032743 -0.103887 -0.064339 0.052440 0.162279 0.170100 0.171836 0.170405 0.167669 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Si F C C C C C C H H H H H H 12.8614 9.3997 6.2128 6.2320 6.1949 6.1882 6.1942 6.2199 0.9311 0.7275 0.7104 0.7033 0.7094 0.7154 14.0000 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.1386 -0.3997 -0.2128 -0.2320 -0.1949 -0.1882 -0.1942 -0.2199 0.0689 0.2725 0.2896 0.2967 0.2906 0.2846 3.3185 1.0799 3.6924 3.7615 3.7914 3.7450 3.7744 3.7693 0.9790 0.8890 0.8839 0.8798 0.8834 0.8863 3.3185 1.0799 3.6924 3.7615 3.7914 3.7450 3.7744 3.7693 0.9790 0.8890 0.8839 0.8798 0.8834 0.8863 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.0263 1.1792 0.9214 1.2359 1.2465 1.4811 0.8987 1.3788 0.8926 1.3648 0.8893 1.4833 0.8924 0.8950 0 1 0 2 0 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.008019517 -620.276594803919 -8.59269 9.01213 0.41944 -2.85646 2.08118 -0.77527 1.99226 -1.94110 0.05116 0.88295 2.24428