Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C Si F C C C C C C H H H H H H H H 1 2 3 1 1 1 1 1 1 4 4 4 4 4 4 4 4 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.1486,.3331,-.24;1.7227,-.7065,.2259;2.0784,-2.1239,.8192;-.0077,-.3088,.124;-.3955,.9054,-.4746;-1.7343,1.2237,-.5682;-2.6884,.3458,-.0636;-2.3166,-.8536,.5365;-.9825,-1.1898,.6301;2.8616,1.1406,-.9132;3.9367,-.2556,-.712;3.5843,.7888,.6546;.3392,1.5969,-.869;-2.0397,2.1508,-1.0325;-3.7372,.6001,-.1392;-3.071,-1.5217,.9273;-.6989,-2.1254,1.0948; 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 531 RIJ-ON(X) (HFX calculated with O(N)) on functions 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH8Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 72 Dim 154 ENuc 482.7252483397 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 4.853e-04 Time for diagonalization 0.003 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 531 RIJ-ON(X) (HFX calculated with O(N)) on functions 531 RIJ-COSX (HFX calculated with COS-X)) on IntName C7FH8Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 72 Dim 154 ENuc 482.7030954300 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 4.854e-04 Time for diagonalization 0.003 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 6 14 9 6 6 6 6 6 6 1 1 1 1 1 1 1 1 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.1486,.3331,-.24;1.7227,-.7065,.2259;2.0784,-2.1238,.8192;-.0077,-.3088,.124;-.3955,.9054,-.4746;-1.7343,1.2237,-.5682;-2.6884,.3458,-.0636;-2.3166,-.8536,.5365;-.9825,-1.1898,.6301;2.8616,1.1406,-.9132;3.9367,-.2556,-.712;3.5843,.7888,.6546;.3392,1.5969,-.869;-2.0397,2.1508,-1.0325;-3.7372,.6001,-.1392;-3.071,-1.5217,.9273;-.6989,-2.1254,1.0948; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.1494,.3322,-.241;1.7227,-.7033,.2306;2.0778,-2.1208,.8238;-.0076,-.3069,.126;-.396,.9072,-.4726;-1.7351,1.2239,-.5681;-2.6888,.3446,-.0652;-2.3166,-.8545,.5351;-.9822,-1.1893,.6303;2.8616,1.142,-.9111;3.9322,-.2591,-.7188;3.5921,.7841,.6519;.3384,1.5998,-.8657;-2.041,2.1508,-1.0325;-3.7378,.5977,-.1422;-3.0708,-1.5235,.9245;-.6985,-2.1248,1.095; 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.154,.3284,-.2429;1.7218,-.6938,.2374;2.074,-2.1038,.8501;-.0072,-.2999,.1283;-.3999,.9131,-.4703;-1.7401,1.2243,-.5695;-2.6909,.3403,-.0694;-2.3155,-.8573,.5312;-.98,-1.1868,.6295;2.8658,1.1557,-.8911;3.913,-.2695,-.7501;3.6258,.7526,.6485;.3324,1.6095,-.8609;-2.0492,2.1499,-1.0342;-3.7409,.5888,-.149;-3.0682,-1.5294,.9183;-.6951,-2.1221,1.094; 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.1578,.3307,-.2326;1.7209,-.6908,.2326;2.0703,-2.1102,.825;-.0073,-.2966,.1255;-.4037,.9113,-.4809;-1.7445,1.2197,-.5798;-2.6927,.3381,-.0706;-2.3142,-.854,.5388;-.978,-1.181,.6362;2.8709,1.1845,-.8458;3.8982,-.2603,-.7746;3.6517,.714,.6652;.3266,1.6056,-.8789;-2.0562,2.1409,-1.0514;-3.7433,.5843,-.1497;-3.0652,-1.5237,.9333;-.6915,-2.1122,1.1078; 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.157,.3306,-.2349;1.7211,-.6921,.2337;2.0714,-2.1093,.831;-.0079,-.2978,.1261;-.4029,.9108,-.4793;-1.7434,1.2203,-.5779;-2.6927,.3389,-.0704;-2.315,-.8546,.5372;-.979,-1.1822,.635;2.8696,1.1803,-.8534;3.9015,-.2603,-.7716;3.6476,.7208,.6618;.3282,1.605,-.8758;-2.054,2.1427,-1.048;-3.7431,.586,-.1495;-3.0663,-1.5248,.9303;-.6924,-2.1141,1.1053; 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.158,.3306,-.2345;1.7211,-.691,.235;2.0712,-2.1074,.8344;-.0086,-.297,.1267;-.4037,.9108,-.4801;-1.7443,1.2194,-.5795;-2.6936,.3382,-.0716;-2.3154,-.8546,.5374;-.9792,-1.1814,.636;2.8704,1.1877,-.8426;3.8961,-.2579,-.7827;3.6576,.7094,.6621;.3274,1.6048,-.8769;-2.0549,2.1413,-1.0505;-3.744,.5848,-.1513;-3.0663,-1.525,.9307;-.692,-2.1125,1.1073; 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.1593,.3309,-.2334;1.721,-.6893,.2366;2.071,-2.1054,.8369;-.0093,-.2957,.1275;-.4047,.9107,-.4816;-1.7455,1.2179,-.5824;-2.6946,.337,-.0734;-2.3157,-.8543,.538;-.9793,-1.1799,.638;2.8713,1.1996,-.8245;3.887,-.2536,-.7996;3.6726,.691,.6631;.3261,1.6044,-.8793;-2.0566,2.1387,-1.0553;-3.7452,.5827,-.1542;-3.0662,-1.5247,.9324;-.6913,-2.1099,1.1111; 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.1591,.3312,-.2332;1.7211,-.6891,.237;2.0715,-2.1053,.8372;-.0093,-.2957,.1279;-.4046,.9104,-.4819;-1.7454,1.2174,-.5833;-2.6946,.3367,-.074;-2.3158,-.8541,.5383;-.9795,-1.1796,.6388;2.8704,1.2031,-.8191;3.8841,-.2516,-.8048;3.6762,.686,.6633;.3263,1.6039,-.8799;-2.0564,2.1379,-1.0569;-3.7451,.5824,-.1553;-3.0664,-1.5242,.9329;-.6915,-2.1093,1.1125; -659.540984196293 -659.540994858218 -659.541045353957 -659.541020688366 -659.541031587036 -659.541039341751 -659.541045742822 -659.541046964970 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C Si F C C C C C C H H H H H H H H -0.556827 0.960182 -0.170746 -0.245446 -0.079034 -0.109841 -0.043270 -0.107124 -0.069580 0.190281 0.203303 0.205705 0.154058 0.166532 0.168716 0.167490 0.165601 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C Si F C C C C C C H H H H H H H H 7.0176 12.6676 9.4007 6.2104 6.2346 6.1940 6.1952 6.1943 6.2418 0.6904 0.6704 0.6734 0.7466 0.7175 0.7097 0.7154 0.7203 6.0000 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 1.0000 1.0000 -1.0176 1.3324 -0.4007 -0.2104 -0.2346 -0.1940 -0.1952 -0.1943 -0.2418 0.3096 0.3296 0.3266 0.2534 0.2825 0.2903 0.2846 0.2797 3.6515 3.3697 1.0759 3.6731 3.7841 3.7954 3.7572 3.7767 3.7912 0.8762 0.8661 0.8669 0.9005 0.8870 0.8829 0.8862 0.8903 3.6515 3.3697 1.0759 3.6731 3.7841 3.7954 3.7572 3.7767 3.7912 0.8762 0.8661 0.8669 0.9005 0.8870 0.8829 0.8862 0.8903 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.0162 0.8685 0.8582 0.8529 1.0290 1.1136 1.2592 1.2737 1.4804 0.9061 1.3824 0.8955 1.3778 0.8921 1.4712 0.8952 0.8968 0 1 0 9 0 10 0 11 1 2 1 3 3 4 3 8 4 5 4 12 5 6 5 13 6 7 6 14 7 8 7 15 8 16 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C Si F C C C C C C H H H H H H H H -1.017583 1.332428 -0.400735 -0.210400 -0.234557 -0.194007 -0.195192 -0.194253 -0.241842 0.309560 0.329584 0.326644 0.253357 0.282487 0.290262 0.284570 0.279677 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 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 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-17.8746 -17.7152 -16.7043 -16.3570 -15.5037 -15.1463 -13.0875 -12.6883 -6.8118 -4.2319 -4.0254 -3.7860 -2.7103 -0.6220 -0.1396 0.3879 0.5982 0.7470 1.1671 1.5417 1.7421 2.6582 3.0707 3.4207 4.1582 4.6036 4.9359 5.5377 6.6329 6.9092 7.8923 8.1059 8.9744 9.2945 9.9971 10.1991 10.5399 11.5420 11.6593 11.7526 12.0865 12.5479 12.6757 12.7491 12.9154 13.4751 13.7526 14.2949 14.6482 15.0538 16.2837 16.9852 18.2667 19.9209 21.0076 21.2944 21.8004 22.2887 22.3823 23.0467 23.3512 23.8415 24.0390 24.2891 25.0261 25.3391 25.8015 26.0000 27.2707 28.7262 28.9807 29.3020 29.5259 30.0234 30.6198 30.7286 31.4137 32.3124 33.0739 35.2873 36.1740 37.3836 37.4666 37.7903 37.8892 38.5017 39.8268 41.9276 44.1648 44.9922 45.8860 46.8952 48.0984 51.2235 51.3846 53.5949 53.6956 54.7293 55.1393 55.4758 55.4955 56.0962 57.6875 58.6161 59.5392 59.7374 60.2359 65.4624 67.2229 69.5293 69.9999 70.5046 70.9562 71.6573 72.6724 76.1718 79.0269 89.0240 356.2047 366.5510 367.5478 368.5343 378.7842 380.0174 390.8759 887.4411 131.1588032 AuxInfo=1/0/N:1,7,6,8,5,9,4,3,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3/rA:17nCSi3FC3C3C3C3C3C3HHHHHHHH/rB:s1;s2;s2;s4;s5;s6;s7;s4s8;s1;s1;s1;s5;s6;s7;s8;s9;/rC:3.1583,.3318,-.233;1.7213,-.6894,.2376;2.0726,-2.1055,.8374;-.0092,-.2962,.1287;-.404,.9096,-.4822;-1.7448,1.2168,-.5843;-2.6942,.3367,-.0748;-2.316,-.8537,.5387;-.9798,-1.1796,.6399;2.868,1.2074,-.8126;3.8802,-.2482,-.8111;3.6795,.6806,.6635;.3271,1.6028,-.8803;-2.0554,2.1369,-1.0589;-3.7446,.5824,-.1568;-3.067,-1.5232,.9336;-.6922,-2.1089,1.1145; -659.55092441 482.72524834 -1142.27617275 -1849.93881641 707.66264365 -1315.69689367 656.14596926 2.00518933 35.999927043996 35.999927043996 71.999854087991 -38.733018903181 -3.238173089547 -41.971191992727 -0.009711939 -0.009711391 -0.009708146 -0.009705012 -0.009705373 -0.009704255 -0.009702887 -0.009702903 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 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