Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 10s7p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s3p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F Si P C C P C C H H H H H H H H H H H H 1 2 3 4 4 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1928,2.5571,-.1263;.0845,.9686,-.1119;-1.8337,.2895,-.8555;-3.0869,1.4396,-.1478;-2.1428,-1.3657,-.1075;1.8773,.0111,.652;3.2976,.8934,-.124;1.8754,-1.6957,-.0466;-4.036,1.2253,-.6382;-2.8244,2.4696,-.3812;-3.2105,1.3274,.9264;-3.0877,-1.7279,-.512;-1.3769,-2.0745,-.417;-2.215,-1.348,.977;4.2045,.531,.3592;3.2288,1.9618,.0711;3.3746,.7198,-1.1944;2.7409,-2.2122,.368;1.9424,-1.7269,-1.1314;.9951,-2.2433,.2857; 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 530 RIJ-ON(X) (HFX calculated with O(N)) on functions 530 RIJ-COSX (HFX calculated with COS-X)) on IntName C4FH12P2Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 88 Dim 153 ENuc 640.1408574660 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 5.566e-03 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 530 RIJ-ON(X) (HFX calculated with O(N)) on functions 530 RIJ-COSX (HFX calculated with COS-X)) on IntName C4FH12P2Si_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 88 Dim 153 ENuc 640.2465204273 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 5.538e-03 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 0.006 sec 9 14 15 6 6 15 6 6 1 1 1 1 1 1 1 1 1 1 1 1 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1928,2.5571,-.1263;.0845,.9686,-.1119;-1.8337,.2895,-.8555;-3.0869,1.4396,-.1478;-2.1428,-1.3657,-.1075;1.8773,.0111,.652;3.2976,.8934,-.124;1.8754,-1.6957,-.0466;-4.036,1.2253,-.6382;-2.8244,2.4696,-.3812;-3.2105,1.3274,.9264;-3.0877,-1.7279,-.512;-1.3769,-2.0745,-.417;-2.215,-1.348,.977;4.2045,.531,.3592;3.2288,1.9618,.0711;3.3746,.7198,-1.1944;2.7409,-2.2122,.368;1.9424,-1.7269,-1.1314;.9951,-2.2433,.2857; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1903,2.5543,-.1062;.084,.9657,-.097;-1.829,.2857,-.8537;-3.085,1.4399,-.157;-2.145,-1.365,-.099;1.881,.0066,.6556;3.296,.8941,-.1241;1.8778,-1.6962,-.0528;-4.0318,1.2242,-.6512;-2.8209,2.4689,-.3934;-3.2142,1.3324,.9171;-3.0882,-1.7275,-.5071;-1.3786,-2.0767,-.4009;-2.2234,-1.3421,.985;4.206,.5304,.3525;3.2275,1.9616,.0761;3.3678,.7254,-1.1957;2.7462,-2.2135,.3546;1.9395,-1.7212,-1.138;1.0001,-2.247,.2809; 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1838,2.5535,-.1029;.0841,.9645,-.1069;-1.8297,.282,-.8608;-3.0816,1.439,-.16;-2.1436,-1.3637,-.0941;1.8767,.0046,.6563;3.2938,.8935,-.1192;1.8767,-1.6956,-.0586;-4.0315,1.2208,-.6472;-2.8201,2.4673,-.402;-3.2043,1.3357,.9152;-3.0892,-1.727,-.4959;-1.3796,-2.0779,-.3957;-2.2173,-1.3346,.99;4.2025,.5285,.359;3.2259,1.9607,.0826;3.3683,.7266,-1.1908;2.7448,-2.213,.3494;1.9415,-1.7167,-1.1437;.9989,-2.2486,.2709; 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1968,2.5463,-.2017;.0813,.9593,-.1571;-1.8401,.268,-.8916;-3.0681,1.4332,-.1563;-2.1373,-1.3585,-.0777;1.8491,-.0051,.6631;3.279,.893,-.0815;1.8696,-1.6909,-.0857;-4.0345,1.2075,-.6065;-2.8209,2.46,-.418;-3.1542,1.3413,.9236;-3.096,-1.7237,-.4458;-1.3863,-2.0829,-.3867;-2.1816,-1.3077,1.0071;4.1793,.5204,.4068;3.2126,1.9581,.131;3.3721,.738,-1.1535;2.7343,-2.2094,.3284;1.9549,-1.6916,-1.1697;.9902,-2.2556,.2176; 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1906,2.5471,-.1344;.0827,.9588,-.1167;-1.8338,.2741,-.8653;-3.0788,1.4396,-.1644;-2.1477,-1.3632,-.0797;1.8709,-.0033,.6566;3.2906,.8959,-.1032;1.8801,-1.6963,-.0759;-4.0325,1.2187,-.6429;-2.8183,2.4657,-.4166;-3.1944,1.3452,.9124;-3.0974,-1.7268,-.4715;-1.3886,-2.0833,-.3796;-2.2141,-1.3237,1.0046;4.1973,.528,.3764;3.2203,1.9612,.108;3.3714,.7391,-1.1759;2.748,-2.2146,.3315;1.9512,-1.7064,-1.1608;1.0027,-2.256,.2431; 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1897,2.56,-.1172;.0838,.9715,-.1062;-1.8287,.287,-.8654;-3.0817,1.4367,-.1535;-2.1351,-1.3634,-.1042;1.8747,.0089,.6604;3.2925,.8914,-.1216;1.8684,-1.6939,-.0496;-4.0326,1.2177,-.6383;-2.8249,2.4672,-.3911;-3.2003,1.3273,.9216;-3.0812,-1.7277,-.504;-1.3705,-2.0747,-.4115;-2.2049,-1.3393,.9803;4.2013,.5256,.3557;3.2282,1.9595,.0764;3.3642,.7204,-1.1928;2.7359,-2.2124,.3584;1.9314,-1.7185,-1.1347;.9898,-2.2438,.2829; 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1888,2.5516,-.1229;.0831,.9631,-.1115;-1.832,.2781,-.8647;-3.0802,1.439,-.1624;-2.1437,-1.3634,-.0864;1.8731,.0003,.6574;3.2919,.8946,-.1098;1.8766,-1.696,-.0682;-4.0324,1.2189,-.6443;-2.8201,2.4664,-.4099;-3.1984,1.3401,.9137;-3.092,-1.7278,-.4811;-1.3826,-2.0808,-.3878;-2.2119,-1.3283,.998;4.1996,.5275,.3687;3.2231,1.9607,.0975;3.3695,.7333,-1.182;2.7444,-2.2147,.3389;1.9446,-1.7105,-1.1532;.9988,-2.2524,.2555; -1229.813299047883 -1229.813298685212 -1229.813299248337 -1229.813287300005 -1229.813326961397 -1229.813310555169 -1229.813320892363 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F Si P C C P C C H H H H H H H H H H H H -0.201969 0.545773 0.344314 -0.499525 -0.507066 0.343624 -0.499996 -0.507789 0.172400 0.170751 0.158686 0.174815 0.158028 0.157448 0.172568 0.170454 0.158341 0.174732 0.157081 0.157331 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F Si P C C P C C H H H H H H H H H H H H 9.4126 13.0314 14.8066 6.8587 6.8668 14.8056 6.8592 6.8690 0.6960 0.7040 0.7140 0.6901 0.7260 0.7142 0.6957 0.7042 0.7145 0.6897 0.7146 0.7270 9.0000 14.0000 15.0000 6.0000 6.0000 15.0000 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 -0.4126 0.9686 0.1934 -0.8587 -0.8668 0.1944 -0.8592 -0.8690 0.3040 0.2960 0.2860 0.3099 0.2740 0.2858 0.3043 0.2958 0.2855 0.3103 0.2854 0.2730 1.0479 3.4586 3.2588 3.6599 3.6651 3.2475 3.6600 3.6643 0.8743 0.8811 0.8790 0.8719 0.8912 0.8783 0.8742 0.8809 0.8792 0.8718 0.8787 0.8914 1.0479 3.4586 3.2588 3.6599 3.6651 3.2475 3.6600 3.6643 0.8743 0.8811 0.8790 0.8719 0.8912 0.8783 0.8742 0.8809 0.8792 0.8718 0.8787 0.8914 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9841 1.1751 1.1643 0.9810 0.9806 0.8763 0.8822 0.8836 0.8748 0.8898 0.8837 0.9810 0.9800 0.8761 0.8826 0.8838 0.8749 0.8838 0.8901 0 1 1 2 1 5 2 3 2 4 3 8 3 9 3 10 4 11 4 12 4 13 5 6 5 7 6 14 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 F Si P C C P C C H H H H H H H H H H H H -0.412582 0.968630 0.193378 -0.858697 -0.866844 0.194372 -0.859197 -0.868954 0.304037 0.295988 0.286026 0.309880 0.273973 0.285841 0.304257 0.295806 0.285473 0.310272 0.285356 0.272986 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 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 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 -2120.4329 -2120.4250 -1823.2172 -687.9138 -288.6491 -288.6456 -288.4916 -288.4882 -190.4526 -190.4478 -157.0503 -138.5032 -138.4989 -138.4866 -138.4822 -138.4500 -138.4457 -110.6480 -110.5442 -110.4195 -40.6887 -27.4659 -27.3072 -25.6842 -25.6350 -22.9611 -21.6614 -20.6168 -19.0096 -18.8773 -18.3190 -17.6655 -17.6571 -17.5219 -17.1117 -17.0184 -16.8661 -16.7583 -16.2471 -15.4610 -15.3578 -14.7055 -12.2336 -12.1414 -6.4806 -4.8505 -4.2898 -2.4536 -1.6732 -0.6693 -0.6298 -0.5107 -0.1679 -0.1220 0.7720 1.2545 1.3165 1.5032 1.5108 1.9448 2.2597 2.4746 2.5824 3.0455 3.2007 5.7444 5.8684 6.1890 6.8699 7.1904 7.8417 8.1798 8.5233 8.7876 8.7921 9.2360 9.4002 9.9982 10.4403 10.8292 11.8913 12.1853 12.8568 13.4569 13.7165 14.4357 14.6269 14.6953 15.1086 15.3402 15.6694 15.7650 16.0032 16.9882 17.0049 18.4512 18.6991 19.1415 19.9914 22.9412 23.0430 23.1171 23.3261 23.4885 23.5941 23.8999 24.2060 24.5229 24.8552 24.9225 25.8864 26.4675 26.5067 26.7455 27.9802 29.4635 29.7342 29.8986 30.5989 30.6612 31.2455 31.5166 32.4268 33.4526 37.3115 39.9462 41.6788 43.0865 43.1630 44.1469 44.4848 45.7590 45.8200 46.1475 46.2887 54.2155 54.2527 56.7656 56.8099 58.1616 58.2200 58.5534 58.9343 58.9869 59.1337 59.4013 59.7345 74.3497 368.7776 368.8063 369.4793 369.6132 887.3356 157.0742252 AuxInfo=1/0/N:4,5,7,8,1,3,6,2/E:(1,2,3,4)(6,7)/CRV:8.3/rA:20nFSi3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1893,2.5515,-.126;.083,.9631,-.113;-1.8325,.2775,-.8655;-3.0801,1.4389,-.1627;-2.1435,-1.3632,-.0852;1.8723,-.0002,.6572;3.2917,.8946,-.1082;1.8764,-1.696,-.0697;-4.0328,1.2185,-.6434;-2.8202,2.4661,-.411;-3.1973,1.3407,.9137;-3.0921,-1.728,-.4787;-1.3827,-2.0809,-.3867;-2.2106,-1.3271,.9992;4.199,.5273,.3708;3.2227,1.9605,.0996;3.3701,.734,-1.1805;2.7439,-2.215,.3377;1.9452,-1.7096,-1.1547;.9984,-2.2527,.2527; -1229.81871760 640.14085747 -1869.95957506 -2956.62221910 1086.66264403 -2456.05509400 1226.23637640 2.00292141 44.000112156550 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