Orca 5.0.4 RELEASE 1 2 3 4 5 6 15s10p3d1f 15s10p3d1f 12s7p2d1f 12s7p2d1f 12s7p2d1f 5s1p 6s6p2d1f 6s6p2d1f 6s4p2d1f 6s4p2d1f 6s4p2d1f 3s1p 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 395.7824999999999 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1,26.1/rA:39nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;/rC:4.2234,-4.0158,-2.1535;-5.7959,-1.5655,-1.2549;1.345,4.4329,2.6837;1.1885,-.1524,-1.8341;-1.978,-3.1858,1.4075;.7895,-3.6777,1.32;-1.4107,.5904,-1.4233;-.1454,-1.0639,.6913;1.9094,1.9894,1.6944;1.5566,.7397,1.2127;.9169,2.8672,2.0926;.2264,.3501,1.1167;-.4162,2.4988,2.0228;-.7488,1.2454,1.5401;-1.5373,-1.2022,.1235;-2.0377,-.3097,-.8649;-2.3566,-2.2289,.5454;-3.3764,-.4708,-1.2208;-3.6489,-2.3001,.0933;-4.2241,-1.4266,-.782;2.5165,-2.0296,-1.835;2.9892,-3.2303,-1.3959;1.5061,-1.3087,-1.2484;2.3408,-3.7014,-.3075;.9146,-1.7892,-.0973;1.2995,-3.0756,.3711;2.9752,-1.6818,-2.6628;-4.2586,-3.0414,.4017;1.6041,.0888,-2.7163;.2876,.2898,-1.6042;-.9767,-3.3843,1.5191;-2.6084,-3.9426,1.6054;2.6297,-4.6036,.0411;-3.7386,.1831,-1.8996;-.1658,-1.6115,1.6395;2.9496,2.2819,1.7616;2.3407,.0552,.9123;-1.1857,3.1896,2.343;-1.7945,.965,1.4938; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5880 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1006 ENuc 2782.4313311586 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 2.556e-08 Time for diagonalization 0.103 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.073 sec Total time needed 0.179 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 5880 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1006 ENuc 2782.4880644512 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 40 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) 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 1 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 0 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 2.557e-08 Time for diagonalization 0.104 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.074 sec Total time needed 0.181 sec PBE0 ma-def2-TZVP AutoAux D4 VeryTightSCF TightOPT MORead moinp "3a-f_guess.gbw" %basis PCDTrimAuxJ Coulomb PCDTrimAuxC Coulomb PCDTrimAuxJK Coulomb PCDThresh -1 end 0 1 pal nproc 12 end %maxcore 10000 %scf DirectResetFreq 1 DIISMaxEq 40 geom EnforceStrictConvergence true -2313.957918165335 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H 0.246508 0.247653 0.398950 0.003524 -0.014780 -0.041322 -0.016048 -0.151930 -0.163733 -0.119117 -0.451211 -0.149672 -0.160391 -0.110534 -0.137364 -0.387738 -0.269943 0.118592 0.104067 -0.633515 0.103654 -0.632829 -0.280315 0.118887 -0.140840 -0.382718 0.246510 0.245894 0.207661 0.232419 0.224742 0.205250 0.254940 0.255837 0.242595 0.189705 0.203338 0.190102 0.203171 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 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H 16.4177 16.4158 17.1772 7.3958 7.4847 8.5376 8.4493 7.4631 5.7933 6.2308 6.1739 5.6967 5.9006 6.3172 5.4525 5.6776 5.6508 7.1605 7.1605 5.9268 7.1675 5.9429 5.8056 7.1729 5.6323 5.7371 0.7496 0.7528 0.7567 0.6699 0.6753 0.7544 0.7283 0.7253 0.8457 0.8498 0.8503 0.8492 0.8520 16.0000 16.0000 17.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 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 -0.4177 -0.4158 -0.1772 -0.3958 -0.4847 -0.5376 -0.4493 -1.4631 0.2067 -0.2308 -0.1739 0.3033 0.0994 -0.3172 0.5475 0.3224 0.3492 -0.1605 -0.1605 0.0732 -0.1675 0.0571 0.1944 -0.1729 0.3677 0.2629 0.2504 0.2472 0.2433 0.3301 0.3247 0.2456 0.2717 0.2747 0.1543 0.1502 0.1497 0.1508 0.1480 1.8580 1.8610 1.0261 2.8961 3.0625 1.9057 1.8710 2.9752 3.3337 3.9836 4.1236 4.6146 3.6165 4.4730 1.1348 4.1770 3.8940 3.1600 3.0753 4.2344 3.1026 4.2729 4.2666 3.1433 2.7660 4.0171 0.9565 0.9574 0.9524 0.9692 0.9565 0.9537 0.9416 0.9389 0.9471 0.9532 0.9474 0.9526 0.9417 1.8580 1.8610 1.0261 2.8961 3.0625 1.9057 1.8710 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1.3964 -0.2946 0.1298 0.1719 0.1461 0.2038 1.4122 -0.1442 -0.1034 0.9578 -0.3569 0.1215 -0.4155 0.8561 1.5819 1.6798 -0.2022 0.8086 -0.1753 -0.1596 -0.1188 0.1098 -0.1316 1.1011 -0.2948 1.0773 -0.4965 1.2197 0.9065 1.2192 0.9163 1.2011 0.9945 0.9208 1.2436 1.6930 1.1325 0.9082 1.3985 0.1710 -0.3093 0.1824 0 21 0 22 1 19 2 8 2 9 2 10 2 12 3 7 3 11 3 22 3 24 3 28 3 29 4 7 4 11 4 14 4 16 4 24 4 30 4 31 5 7 5 9 5 13 5 14 5 24 5 25 5 30 6 15 6 29 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 18 7 22 7 23 7 24 7 25 7 29 7 34 7 36 7 38 8 9 8 10 8 11 8 14 8 24 8 35 9 10 9 11 9 12 9 13 9 14 9 22 9 24 9 36 10 11 10 12 10 13 10 24 11 12 11 13 11 14 11 22 11 24 11 36 11 38 12 13 12 14 12 24 12 37 13 14 13 22 13 24 13 38 14 15 14 16 14 22 14 24 14 25 14 29 14 30 14 38 15 16 15 17 15 24 16 18 16 24 17 19 17 33 18 19 18 27 20 21 20 22 20 26 21 23 22 24 23 25 23 32 24 25 24 30 24 34 24 36 -0.0000000 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 32 33 34 35 36 37 38 S S Cl N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H -0.417732 -0.415769 -0.177178 -0.395790 -0.484744 -0.537586 -0.449333 -1.463148 0.206737 -0.230811 -0.173858 0.303272 0.099385 -0.317234 0.547504 0.322404 0.349224 -0.160529 -0.160518 0.073171 -0.167519 0.057111 0.194436 -0.172860 0.367735 0.262860 0.250409 0.247214 0.243302 0.330126 0.324731 0.245613 0.271700 0.274666 0.154310 0.150180 0.149739 0.150827 0.147952 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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