Orca 5.0.4 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 308.24819999999977 AuxInfo=1/0/N:17,14,25,22,23,24,20,21,18,19,15,16,10,5,6,9,7,8,13,11,4,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,22.3,23.4,25.1/rA:54nO1N4NCCCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2s5;s2s6;s2;s9;s3;s1s3;s10;s12;s11;s11;s14;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:-.6001,.1797,1.2774;-1.5472,-1.9242,.0601;1.4524,-.4146,.5233;1.2299,-1.8759,.4603;.3449,-2.4704,1.5741;.728,-2.3514,-.9028;-1.0446,-2.8836,1.0814;-.7204,-1.9668,-1.186;-3.0059,-2.079,-.1948;-3.5594,-1.0731,-1.1987;2.7144,.0097,-.0206;.5563,.4941,.9837;-3.2659,.3655,-.8439;1.0049,1.9285,1.1432;3.881,-.182,.7068;2.7619,.5799,-1.2837;.2229,2.6542,2.2277;-2.4682,1.1497,-1.6695;-3.7827,.9307,.3183;5.0965,.2062,.1681;3.9805,.972,-1.8174;5.147,.784,-1.0929;-2.1801,2.466,-1.3378;-3.4994,2.244,.6518;-2.6934,3.0144,-.1739;2.2291,-2.288,.5867;.2625,-1.7814,2.4094;.8335,-3.3683,1.9511;.8373,-3.4371,-.9283;1.3589,-1.961,-1.7009;-1.0408,-3.8753,.6275;-1.7586,-2.8936,1.9023;-.786,-.975,-1.6283;-1.1792,-2.6782,-1.8721;-3.1732,-3.1028,-.5346;-3.4944,-1.9593,.7719;-4.6377,-1.2406,-1.2354;-3.1891,-1.2924,-2.2009;.8459,2.415,.1758;2.0763,1.9729,1.3309;3.832,-.62,1.6965;1.8439,.7273,-1.8405;-.8454,2.6194,2.0277;.5362,3.696,2.2748;.397,2.2051,3.2055;-2.09,.7391,-2.5999;-4.4261,.3459,.9665;6.0058,.064,.737;4.0174,1.4227,-2.8004;6.0977,1.0891,-1.5096;-1.5704,3.0678,-1.9999;-3.915,2.6708,1.5553;-2.4785,4.0435,.0834;-1.3593,-.9815,.4969; Method Hartree-Fock(GTOs) IntName Fentanyl_NProt_1 HFTyp RHF Charge 1 Mult 1 NEL 182 Dim 1181 ENuc 2348.5911068762 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 5.936e-06 Time for diagonalization 0.187 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.147 sec Total time needed 0.339 sec 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 308.24819999999977 AuxInfo=1/0/N:17,14,25,22,23,24,20,21,18,19,15,16,10,5,6,9,7,8,13,11,4,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,22.3,23.4,25.1/rA:54nO1N4NCCCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2s5;s2s6;s2;s9;s3;s1s3;s10;s12;s11;s11;s14;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:-.6001,.1797,1.2774;-1.5472,-1.9242,.0601;1.4524,-.4146,.5233;1.2299,-1.8759,.4603;.3449,-2.4704,1.5741;.728,-2.3514,-.9028;-1.0446,-2.8836,1.0814;-.7204,-1.9668,-1.186;-3.0059,-2.079,-.1948;-3.5594,-1.0731,-1.1987;2.7144,.0097,-.0206;.5563,.4941,.9837;-3.2659,.3655,-.8439;1.0049,1.9285,1.1432;3.881,-.182,.7068;2.7619,.5799,-1.2837;.2229,2.6542,2.2277;-2.4682,1.1497,-1.6695;-3.7827,.9307,.3183;5.0965,.2062,.1681;3.9805,.972,-1.8174;5.147,.784,-1.0929;-2.1801,2.466,-1.3378;-3.4994,2.244,.6518;-2.6934,3.0144,-.1739;2.2291,-2.288,.5867;.2625,-1.7814,2.4094;.8335,-3.3683,1.9511;.8373,-3.4371,-.9283;1.3589,-1.961,-1.7009;-1.0408,-3.8753,.6275;-1.7586,-2.8936,1.9023;-.786,-.975,-1.6283;-1.1792,-2.6782,-1.8721;-3.1732,-3.1028,-.5346;-3.4944,-1.9593,.7719;-4.6377,-1.2406,-1.2354;-3.1891,-1.2924,-2.2009;.8459,2.415,.1758;2.0763,1.9729,1.3309;3.832,-.62,1.6965;1.8439,.7273,-1.8405;-.8454,2.6194,2.0277;.5362,3.696,2.2748;.397,2.2051,3.2055;-2.09,.7391,-2.5999;-4.4261,.3459,.9665;6.0058,.064,.737;4.0174,1.4227,-2.8004;6.0977,1.0891,-1.5096;-1.5704,3.0678,-1.9999;-3.915,2.6708,1.5553;-2.4785,4.0435,.0834;-1.3593,-.9815,.4969; 1 1 DLPNO-CCSD(T) def2-TZVPP def2-TZVPP/C VeryTightSCF maxcore 3100 pal nprocs 16 308.24819999999977 AuxInfo=1/0/N:17,14,25,22,23,24,20,21,18,19,15,16,10,5,6,9,7,8,13,11,4,12,2,3,1/E:(5,6)(7,8)(9,10)(11,12)(14,15)(17,18)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,19.3,20.3,22.3,23.4,25.1/rA:54nO1N4NCCCCCCCC3C3C3CC3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s2s5;s2s6;s2;s9;s3;s1s3;s10;s12;s11;s11;s14;s13;s13;s15;s16;s20s21;s18;s19;s23s24;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s14;s14;s15;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s24;s25;s2;/rC:-.6001,.1797,1.2774;-1.5472,-1.9242,.0601;1.4524,-.4146,.5233;1.2299,-1.8759,.4603;.3449,-2.4704,1.5741;.728,-2.3514,-.9028;-1.0446,-2.8836,1.0814;-.7204,-1.9668,-1.186;-3.0059,-2.079,-.1948;-3.5594,-1.0731,-1.1987;2.7144,.0097,-.0206;.5563,.4941,.9837;-3.2659,.3655,-.8439;1.0049,1.9285,1.1432;3.881,-.182,.7068;2.7619,.5799,-1.2837;.2229,2.6542,2.2277;-2.4682,1.1497,-1.6695;-3.7827,.9307,.3183;5.0965,.2062,.1681;3.9805,.972,-1.8174;5.147,.784,-1.0929;-2.1801,2.466,-1.3378;-3.4994,2.244,.6518;-2.6934,3.0144,-.1739;2.2291,-2.288,.5867;.2625,-1.7814,2.4094;.8335,-3.3683,1.9511;.8373,-3.4371,-.9283;1.3589,-1.961,-1.7009;-1.0408,-3.8753,.6275;-1.7586,-2.8936,1.9023;-.786,-.975,-1.6283;-1.1792,-2.6782,-1.8721;-3.1732,-3.1028,-.5346;-3.4944,-1.9593,.7719;-4.6377,-1.2406,-1.2354;-3.1891,-1.2924,-2.2009;.8459,2.415,.1758;2.0763,1.9729,1.3309;3.832,-.62,1.6965;1.8439,.7273,-1.8405;-.8454,2.6194,2.0277;.5362,3.696,2.2748;.397,2.2051,3.2055;-2.09,.7391,-2.5999;-4.4261,.3459,.9665;6.0058,.064,.737;4.0174,1.4227,-2.8004;6.0977,1.0891,-1.5096;-1.5704,3.0678,-1.9999;-3.915,2.6708,1.5553;-2.4785,4.0435,.0834;-1.3593,-.9815,.4969; 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0.1207 0.1191 0.1215 0.1153 0.1184 0.1201 0.1772 1.8301 3.3597 2.8845 3.7677 3.8158 3.9067 3.8814 3.8906 3.8509 3.8163 3.4764 3.9745 3.5781 3.8836 4.1483 4.1502 3.9631 3.9812 4.0731 3.9769 3.9857 4.0530 3.9829 3.9801 4.0211 0.9950 1.0303 1.0095 1.0221 1.0122 1.0100 1.0044 1.0268 1.0061 1.0090 0.9991 1.0034 1.0123 1.0161 1.0046 1.0200 1.0194 1.0115 1.0057 1.0132 1.0045 1.0133 1.0075 1.0071 1.0063 1.0063 1.0041 1.0041 1.1214 1.8301 3.3597 2.8845 3.7677 3.8158 3.9067 3.8814 3.8906 3.8509 3.8163 3.4764 3.9745 3.5781 3.8836 4.1483 4.1502 3.9631 3.9812 4.0731 3.9769 3.9857 4.0530 3.9829 3.9801 4.0211 0.9950 1.0303 1.0095 1.0221 1.0122 1.0100 1.0044 1.0268 1.0061 1.0090 0.9991 1.0034 1.0123 1.0161 1.0046 1.0200 1.0194 1.0115 1.0057 1.0132 1.0045 1.0133 1.0075 1.0071 1.0063 1.0063 1.0041 1.0041 1.1214 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.6289 0.1527 0.8582 0.8629 0.8425 0.9031 0.8642 0.7046 1.2997 0.8744 0.9255 1.0167 0.9104 1.0329 1.0257 0.9171 1.0367 1.0259 1.0325 1.0100 1.0162 1.0113 0.9268 1.0120 1.0130 0.8293 1.0234 1.0457 1.4464 1.4216 -0.1040 0.9931 1.3800 1.4200 0.9308 0.9733 1.0115 0.1014 1.5116 0.9748 1.4919 0.9983 1.0000 1.0144 1.0068 1.4903 0.9762 1.5132 0.9738 1.4566 0.9627 1.4783 0.9618 0.9666 1.4596 0.9814 1.4476 0.9704 0.9761 0 11 0 53 1 6 1 7 1 8 1 53 2 3 2 10 2 11 3 4 3 5 3 25 4 6 4 26 4 27 5 7 5 28 5 29 6 30 6 31 7 32 7 33 8 9 8 34 8 35 9 12 9 36 9 37 10 14 10 15 10 20 11 13 12 17 12 18 13 16 13 38 13 39 14 15 14 19 14 40 15 20 15 41 16 42 16 43 16 44 17 22 17 45 18 23 18 46 19 21 19 47 20 21 20 48 21 49 22 24 22 50 23 24 23 51 24 52 -1033.949823588 -1038.303756192 0.010016188 DLPNO BASED 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