Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 10s7p1d 4s 4s2p1d 4s2p1d 4s3p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C P C C P C C H H H H H H H H H H H H 1 2 3 2 2 3 2 2 4 4 4 4 4 4 4 4 4 4 4 4 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1573,1.8602,.5987;.0614,.7189,.2258;-1.3742,-.3569,.7457;-2.6047,.9625,1.1076;-1.9361,-.9403,-.9198;1.3461,-.0518,-.8903;1.7105,-1.5875,.0807;2.7836,1.0094,-.4473;-3.5676,.5007,1.3238;-2.7274,1.6702,.2882;-2.2952,1.5135,1.9936;-2.8752,-1.4802,-.7995;-1.2159,-1.6359,-1.3491;-2.0912,-.127,-1.6281;2.5781,-2.0787,-.36;1.9192,-1.3901,1.1317;.878,-2.2874,.0222;2.6131,2.0218,-.808;2.9651,1.0523,.6262;3.6753,.6259,-.9422; 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 528 RIJ-ON(X) (HFX calculated with O(N)) on functions 528 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H12OP2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 150 ENuc 554.2618584004 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 3.159e-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 528 RIJ-ON(X) (HFX calculated with O(N)) on functions 528 RIJ-COSX (HFX calculated with COS-X)) on IntName C5H12OP2_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 150 ENuc 554.3892255829 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 3.161e-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 8 6 15 6 6 15 6 6 1 1 1 1 1 1 1 1 1 1 1 1 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1573,1.8602,.5987;.0614,.7189,.2258;-1.3742,-.3569,.7457;-2.6047,.9625,1.1076;-1.9361,-.9403,-.9198;1.3461,-.0518,-.8903;1.7105,-1.5875,.0807;2.7836,1.0094,-.4473;-3.5676,.5007,1.3238;-2.7274,1.6702,.2881;-2.2952,1.5135,1.9936;-2.8752,-1.4802,-.7995;-1.2159,-1.6359,-1.3491;-2.0912,-.127,-1.6281;2.5781,-2.0787,-.36;1.9192,-1.3901,1.1317;.878,-2.2874,.0222;2.6131,2.0218,-.808;2.9651,1.0523,.6262;3.6753,.6259,-.9422; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1499,1.8741,.5867;.0625,.7281,.226;-1.3676,-.3506,.7528;-2.6051,.965,1.1054;-1.926,-.9491,-.9084;1.3452,-.0402,-.8935;1.6982,-1.5853,.0664;2.7878,1.0093,-.4394;-3.5656,.4999,1.3249;-2.7312,1.666,.2808;-2.2981,1.5238,1.9873;-2.8628,-1.4922,-.7845;-1.2025,-1.6448,-1.332;-2.0842,-.1419,-1.6229;2.563,-2.079,-.3771;1.9068,-1.3972,1.1191;.861,-2.2792,.0015;2.6237,2.0253,-.7932;2.9665,1.0433,.6348;3.6785,.6244,-.9349; 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1509,1.8799,.5717;.0608,.7355,.2058;-1.3593,-.3485,.7469;-2.6,.9618,1.1082;-1.9294,-.9528,-.9083;1.3524,-.0361,-.9004;1.6917,-1.5815,.0638;2.7932,1.01,-.433;-3.5563,.4925,1.3373;-2.7366,1.6606,.2834;-2.2874,1.5234,1.9863;-2.8634,-1.4986,-.7753;-1.2072,-1.6471,-1.3362;-2.0962,-.1477,-1.6233;2.559,-2.0782,-.3715;1.8911,-1.3934,1.1182;.8529,-2.2728,-.0084;2.6349,2.0261,-.7889;2.9612,1.044,.6429;3.6878,.6225,-.9195; 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1585,1.8443,.6001;.0601,.7041,.2237;-1.382,-.3661,.7341;-2.6026,.958,1.1127;-1.9511,-.9276,-.9364;1.3492,-.0677,-.8852;1.7279,-1.5901,.101;2.7789,1.0097,-.4561;-3.5682,.5008,1.3264;-2.7216,1.6749,.3009;-2.2865,1.4971,2.0036;-2.8955,-1.4592,-.8204;-1.2385,-1.6263,-1.3734;-2.0987,-.1059,-1.6365;2.5996,-2.0779,-.3355;1.9354,-1.3804,1.1498;.9018,-2.2981,.05;2.5985,2.0169,-.8263;2.9619,1.0643,.6166;3.6728,.629,-.9492; 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1564,1.864,.6;.0619,.7216,.2293;-1.3726,-.3534,.7506;-2.6062,.9653,1.1051;-1.93,-.9449,-.9135;1.3439,-.0463,-.8905;1.7055,-1.587,.0732;2.7842,1.0098,-.4443;-3.5687,.5028,1.3215;-2.7282,1.6693,.2824;-2.2985,1.52,1.9893;-2.8691,-1.4848,-.7929;-1.2084,-1.642,-1.3379;-2.0839,-.1349,-1.6258;2.571,-2.0787,-.3711;1.9161,-1.3949,1.1247;.8709,-2.2844,.0127;2.6148,2.0242,-.8003;2.9662,1.0472,.6292;3.6746,.6269,-.9418; 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.1509,1.8683,.5815;.0612,.7233,.2171;-1.3685,-.3544,.7447;-2.602,.9618,1.1089;-1.9354,-.9444,-.9168;1.3496,-.0467,-.8935;1.7049,-1.5855,.0755;2.7876,1.01,-.441;-3.5623,.4976,1.3311;-2.7303,1.6666,.2878;-2.2891,1.5158,1.9917;-2.8735,-1.485,-.7913;-1.216,-1.6406,-1.3463;-2.0941,-.1336,-1.6273;2.5727,-2.0785,-.3628;1.9096,-1.3913,1.1278;.8703,-2.2826,.0116;2.6205,2.0235,-.8004;2.9628,1.0498,.6336;3.681,.6256,-.9321; -954.303075388559 -954.303075951942 -954.303066341362 -954.303053530135 -954.303079730587 -954.303079361024 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C P C C P C C H H H H H H H H H H H H -0.195804 -0.134219 0.346161 -0.516298 -0.520512 0.345682 -0.520879 -0.516210 0.139800 0.139295 0.152203 0.143042 0.143130 0.138531 0.143159 0.138645 0.142881 0.152441 0.139138 0.139813 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C P C C P C C H H H H H H H H H H H H 8.3320 6.0068 14.6319 6.8505 6.8610 14.6322 6.8616 6.8507 0.7599 0.7497 0.7352 0.7491 0.7464 0.7466 0.7488 0.7463 0.7468 0.7346 0.7500 0.7596 8.0000 6.0000 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 -0.3320 -0.0068 0.3681 -0.8505 -0.8610 0.3678 -0.8616 -0.8507 0.2401 0.2503 0.2648 0.2509 0.2536 0.2534 0.2512 0.2537 0.2532 0.2654 0.2500 0.2404 2.1912 3.7569 2.9707 3.7141 3.7034 2.9699 3.7036 3.7137 0.9038 0.8993 0.8980 0.8981 0.9007 0.8949 0.8982 0.8949 0.9007 0.8980 0.8992 0.9038 2.1912 3.7569 2.9707 3.7141 3.7034 2.9699 3.7036 3.7137 0.9038 0.8993 0.8980 0.8981 0.9007 0.8949 0.8982 0.8949 0.9007 0.8980 0.8992 0.9038 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.9774 0.8864 0.8861 0.9883 0.9723 0.9094 0.8992 0.9025 0.9053 0.9023 0.8978 0.9721 0.9882 0.9052 0.8976 0.9027 0.9022 0.8994 0.9094 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 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O C P C C P C C H H H H H H H H H H H H -0.332007 -0.006833 0.368130 -0.850514 -0.861046 0.367760 -0.861624 -0.850745 0.240144 0.250309 0.264831 0.250922 0.253554 0.253359 0.251156 0.253675 0.253160 0.265395 0.249983 0.240391 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 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 0.0000 -2115.3856 -2115.3850 -530.6120 -286.6882 -284.2472 -284.2461 -284.0255 -284.0238 -185.3917 -185.3914 -133.4412 -133.4408 -133.4345 -133.4341 -133.3800 -133.3797 -31.6409 -23.2011 -22.8039 -21.2770 -21.2207 -19.3255 -17.2724 -14.9993 -14.0281 -13.8789 -13.4940 -13.4032 -12.7443 -12.6929 -12.5810 -12.5500 -12.1818 -12.0999 -11.7448 -10.6795 -10.5813 -8.6639 -7.6818 -6.9518 -0.2391 1.7162 2.0092 2.5339 3.4604 3.4697 4.3617 4.5006 4.6983 4.7922 5.1400 5.3384 5.7875 5.9398 5.9966 6.3622 6.4494 6.8867 7.3856 9.0869 10.6544 11.2133 11.9033 12.3545 12.5233 13.0714 13.4146 13.7382 13.9376 15.0419 15.4328 15.8718 17.4505 17.4554 17.9432 18.0575 18.5562 18.5837 18.7695 18.8900 19.3396 19.7572 20.4820 20.6448 21.7745 22.7178 22.8565 23.7836 26.3643 26.4864 26.6126 26.8782 27.1592 27.5748 27.6901 28.0577 28.2215 28.6164 28.6296 28.8878 28.9864 29.3985 29.5312 30.2675 30.8009 31.3014 31.9949 32.0091 33.3242 35.6798 36.8518 38.0440 38.4151 44.2054 45.3292 47.6117 47.8641 47.9969 48.0801 49.2530 50.2410 50.6616 51.0173 51.1522 53.0467 57.3245 57.5083 58.4214 59.0065 60.9812 61.1688 61.7057 62.6307 63.0259 63.1506 63.4345 63.8126 63.8547 64.1360 64.2182 66.9971 71.8785 75.3034 80.9995 373.2136 373.6515 374.2910 374.7333 376.6211 698.1651 138.00042200000001 AuxInfo=1/0/N:4,5,7,8,2,1,3,6/E:(1,2,3,4)(7,8)/CRV:5.3,6.1/rA:20nO1C3PCCPCCHHHHHHHHHHHH/rB:s1;s2;s3;s3;s2;s6;s6;s4;s4;s4;s5;s5;s5;s7;s7;s7;s8;s8;s8;/rC:.155,1.8652,.5924;.0614,.7223,.2227;-1.3707,-.3538,.7473;-2.6041,.9638,1.1067;-1.9332,-.9448,-.9153;1.3469,-.0466,-.892;1.7055,-1.5863,.0745;2.7858,1.0102,-.4427;-3.5654,.5006,1.3265;-2.7293,1.6681,.2848;-2.2934,1.5182,1.9901;-2.8718,-1.4848,-.792;-1.2129,-1.6416,-1.3423;-2.0895,-.1345,-1.6268;2.5725,-2.0784,-.3666;1.9128,-1.3932,1.1264;.8712,-2.2839,.0119;2.6171,2.024,-.8003;2.9643,1.0487,.6314;3.6778,.6267,-.937; -954.31081773 554.26185840 -1508.57267614 -2414.78094364 906.20826751 -1905.41202727 951.10120954 2.00337462 40.000178188733 40.000178188733 80.000356377466 -46.770024038834 -3.667272397786 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