Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 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 C C N C C C F N C C C C H H H H H H H H H H H H H H H H H H H H 1 1 2 1 1 1 3 2 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 155.10810319999996 AuxInfo=1/0/N:1,5,10,12,2,4,9,11,6,7,3,8/E:(1,2,3,4)(5,6,7,8)(11,12)/CRV:9.3/rA:32nCCNCCC3FNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;s8;s9;s8;s11;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-2.0177,1.8109,-1.0652;-1.2973,1.4012,.2076;-1.1595,-.0521,.378;-2.3901,-.7419,.831;-2.5692,-.711,2.3383;-.0285,-.7118,.3262;-.0766,-1.9039,.8757;1.1424,-.4001,-.173;1.3827,.6516,-1.1726;2.1577,1.8464,-.6457;2.3105,-1.2663,.1081;2.4426,-2.4283,-.8603;-1.4915,1.4998,-1.967;-3.0271,1.4061,-1.1161;-2.1062,2.8959,-1.0896;-1.8562,1.7536,1.0762;-.3207,1.8699,.2809;-3.2151,-.2268,.3419;-2.4023,-1.7602,.4492;-1.7945,-1.2711,2.8582;-2.5782,.3068,2.7275;-3.528,-1.1603,2.5926;1.9479,.1745,-1.9748;.4388,.9518,-1.6183;1.6312,2.3801,.1445;3.1347,1.5631,-.2573;2.3288,2.5464,-1.4622;2.2729,-1.611,1.1393;3.1822,-.6176,.0396;3.3673,-2.9629,-.6478;1.6237,-3.1386,-.7687;2.4951,-2.0942,-1.8963; 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 808 RIJ-ON(X) (HFX calculated with O(N)) on functions 808 RIJ-COSX (HFX calculated with COS-X)) on IntName C9FH20N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 96 Dim 220 ENuc 816.7292817994 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 4.649e-03 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.011 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 808 RIJ-ON(X) (HFX calculated with O(N)) on functions 808 RIJ-COSX (HFX calculated with COS-X)) on IntName C9FH20N2_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 96 Dim 220 ENuc 816.8010216418 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 4.651e-03 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.012 sec 6 6 7 6 6 6 9 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 155.10810319999996 AuxInfo=1/0/N:1,5,10,12,2,4,9,11,6,7,3,8/E:(1,2,3,4)(5,6,7,8)(11,12)/CRV:9.3/rA:32nCCNCCC3FNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;s8;s9;s8;s11;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-2.0177,1.8109,-1.0652;-1.2973,1.4012,.2076;-1.1595,-.0521,.378;-2.3901,-.7419,.831;-2.5692,-.711,2.3383;-.0285,-.7118,.3262;-.0766,-1.9039,.8757;1.1424,-.4001,-.173;1.3827,.6516,-1.1726;2.1577,1.8464,-.6457;2.3105,-1.2663,.1081;2.4426,-2.4283,-.8603;-1.4915,1.4998,-1.967;-3.0271,1.4061,-1.1161;-2.1062,2.8959,-1.0896;-1.8562,1.7536,1.0762;-.3207,1.8699,.2809;-3.2151,-.2268,.3419;-2.4023,-1.7602,.4492;-1.7945,-1.2711,2.8583;-2.5782,.3068,2.7275;-3.528,-1.1603,2.5926;1.9479,.1745,-1.9748;.4388,.9518,-1.6183;1.6312,2.3801,.1445;3.1347,1.5631,-.2573;2.3288,2.5464,-1.4622;2.2729,-1.611,1.1393;3.1822,-.6176,.0396;3.3673,-2.9629,-.6478;1.6237,-3.1386,-.7687;2.4951,-2.0942,-1.8963; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 155.10810319999996 AuxInfo=1/0/N:1,5,10,12,2,4,9,11,6,7,3,8/E:(1,2,3,4)(5,6,7,8)(11,12)/CRV:9.3/rA:32nCCNCCC3FNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;s8;s9;s8;s11;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-2.014,1.8103,-1.0667;-1.2959,1.4012,.2072;-1.1595,-.0519,.3791;-2.3904,-.7412,.8318;-2.5692,-.7113,2.339;-.0288,-.7123,.3271;-.0772,-1.9048,.8764;1.1418,-.4005,-.1728;1.3806,.6513,-1.1721;2.1553,1.8462,-.6456;2.3103,-1.2662,.1083;2.4431,-2.4272,-.8609;-1.4884,1.4964,-1.9679;-3.0246,1.4085,-1.1177;-2.0995,2.8955,-1.093;-1.8551,1.755,1.0751;-.3186,1.8685,.2815;-3.2153,-.2258,.3429;-2.4031,-1.7593,.4491;-1.7944,-1.2713,2.8587;-2.5792,.306,2.7292;-3.5276,-1.1617,2.5931;1.9447,.1749,-1.9756;.4357,.9506,-1.6166;1.6307,2.3781,.1471;3.1339,1.564,-.2605;2.323,2.5478,-1.4613;2.2718,-1.6116,1.1393;3.1819,-.6171,.0417;3.3678,-2.9618,-.6489;1.6245,-3.1379,-.7702;2.4959,-2.0923,-1.8967; 155.10810319999996 AuxInfo=1/0/N:1,5,10,12,2,4,9,11,6,7,3,8/E:(1,2,3,4)(5,6,7,8)(11,12)/CRV:9.3/rA:32nCCNCCC3FNCCCCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s3;s6;s6;s8;s9;s8;s11;s1;s1;s1;s2;s2;s4;s4;s5;s5;s5;s9;s9;s10;s10;s10;s11;s11;s12;s12;s12;/rC:-2.0152,1.8118,-1.0656;-1.2966,1.4022,.2074;-1.1599,-.0506,.3793;-2.3905,-.7408,.8312;-2.5688,-.7135,2.3382;-.0294,-.7114,.3267;-.0783,-1.9044,.8757;1.1415,-.4002,-.1732;1.3809,.6504,-1.1732;2.1571,1.8446,-.6485;2.3096,-1.2656,.1105;2.4443,-2.4259,-.859;-1.4933,1.4952,-1.9679;-3.0276,1.4141,-1.1144;-2.0968,2.8973,-1.0933;-1.8552,1.7558,1.0759;-.3191,1.869,.2825;-3.2159,-.2254,.343;-2.403,-1.7582,.4463;-1.7927,-1.2724,2.8573;-2.5817,.303,2.7304;-3.5258,-1.1669,2.5922;1.9432,.1727,-1.9774;.4359,.949,-1.6177;1.6366,2.3754,.1476;3.1379,1.5628,-.2686;2.3208,2.5478,-1.4638;2.2677,-1.6112,1.1413;3.1816,-.6165,.0479;3.3684,-2.9612,-.6461;1.6253,-3.1364,-.7704;2.4991,-2.0905,-1.8945; -562.930978009419 -562.930982361238 -562.930986031023 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 C C N C C C F N C C C C H H H H H H H H H H H H H H H H H H H H -0.365027 -0.142685 -0.063754 -0.137499 -0.366235 0.297321 -0.077249 -0.064693 -0.142604 -0.365232 -0.137708 -0.366661 0.133671 0.143785 0.158808 0.152134 0.141907 0.146190 0.151455 0.141852 0.137444 0.158588 0.152390 0.141980 0.133668 0.143854 0.158893 0.151195 0.146174 0.158481 0.141918 0.137639 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 C C N C C C F N C C C C H H H H H H H H H H H H H H H H H H H H 6.6473 6.3734 7.4569 6.3489 6.6454 5.0417 9.2533 7.4574 6.3741 6.6475 6.3487 6.6461 0.7629 0.7486 0.7298 0.7090 0.7317 0.7307 0.7186 0.7548 0.7643 0.7298 0.7087 0.7312 0.7623 0.7488 0.7297 0.7189 0.7311 0.7302 0.7544 0.7640 6.0000 6.0000 7.0000 6.0000 6.0000 6.0000 9.0000 7.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.6473 -0.3734 -0.4569 -0.3489 -0.6454 0.9583 -0.2533 -0.4574 -0.3741 -0.6475 -0.3487 -0.6461 0.2371 0.2514 0.2702 0.2910 0.2683 0.2693 0.2814 0.2452 0.2357 0.2702 0.2913 0.2688 0.2377 0.2512 0.2703 0.2811 0.2689 0.2698 0.2456 0.2360 3.6704 3.6232 3.1922 3.6366 3.6776 3.6824 1.1711 3.1902 3.6247 3.6700 3.6382 3.6775 0.9092 0.9034 0.8935 0.8766 0.8920 0.8895 0.8872 0.9070 0.9079 0.8946 0.8763 0.8917 0.9090 0.9034 0.8933 0.8868 0.8899 0.8947 0.9071 0.9078 3.6704 3.6232 3.1922 3.6366 3.6776 3.6824 1.1711 3.1902 3.6247 3.6700 3.6382 3.6775 0.9092 0.9034 0.8935 0.8766 0.8920 0.8895 0.8872 0.9070 0.9079 0.8946 0.8763 0.8917 0.9090 0.9034 0.8933 0.8868 0.8899 0.8947 0.9071 0.9078 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9763 0.9088 0.9074 0.9009 0.8777 0.8803 0.8803 0.8724 1.3357 0.9776 0.8906 0.8951 0.9150 0.9147 0.9020 1.0050 1.3344 0.8770 0.8724 0.9764 0.8807 0.8807 0.9083 0.9072 0.9007 0.9776 0.8951 0.8911 0.9021 0.9148 0.9149 0 1 0 12 0 13 0 14 1 2 1 15 1 16 2 3 2 5 3 4 3 17 3 18 4 19 4 20 4 21 5 6 5 7 7 8 7 10 8 9 8 22 8 23 9 24 9 25 9 26 10 11 10 27 10 28 11 29 11 30 11 31 1.0000000 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 C C N C C C F N C C C C H H H H H H H H H H H H H H H H H H H H -0.647314 -0.373365 -0.456896 -0.348901 -0.645400 0.958338 -0.253251 -0.457378 -0.374065 -0.647469 -0.348719 -0.646099 0.237094 0.251371 0.270175 0.291026 0.268311 0.269317 0.281424 0.245181 0.235675 0.270186 0.291273 0.268831 0.237704 0.251235 0.270254 0.281121 0.268947 0.269834 0.245602 0.235956 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -688.8891 -404.5916 -404.5817 -294.1021 -289.5835 -289.5773 -289.3373 -289.3354 -287.7492 -287.7475 -287.4646 -287.4578 -42.8915 -34.8121 -33.4100 -28.1904 -27.7628 -27.6478 -26.7552 -24.7339 -24.1644 -23.9844 -23.4329 -22.5804 -21.0583 -20.8384 -20.7820 -19.1820 -19.0641 -18.6340 -18.5302 -17.8606 -17.7327 -17.6378 -17.1854 -16.9793 -16.1522 -16.1406 -15.9258 -15.7516 -15.4877 -15.4627 -15.1288 -14.9713 -14.8229 -14.8002 -14.6876 -12.5451 -3.6720 -0.8033 -0.6721 -0.0925 0.0933 0.3258 0.3431 0.9706 0.9899 1.1643 1.2518 1.2708 1.4680 1.7363 1.9402 2.1376 2.1978 2.4222 2.7065 2.7085 2.7709 2.9950 3.1342 3.1444 3.5845 3.9629 4.2185 4.2782 4.7027 5.2378 5.7885 7.6150 8.2243 8.4735 9.0875 9.3587 9.8283 10.4545 10.5111 10.8738 11.0293 11.0743 11.4004 11.6373 11.9982 12.2396 12.5503 12.8322 13.1673 13.5181 13.6486 14.3677 14.4264 15.1660 16.0870 16.1037 17.1501 17.6790 18.4392 20.3119 21.6417 21.7429 21.8193 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