Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 1 2 2 2 2 2 2 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.7951,.0451,-.2727;.3769,.2917,.4921;2.432,-1.0342,.7106;1.4436,-.8111,-1.5479;2.5645,1.2586,-.5595;-3.7616,.2446,-.1787;-2.0024,-1.1209,-.0246;-.4264,1.3815,.4546;.2077,2.7062,.7239;-1.7462,1.246,.2701;2.8923,-.637,1.9963;.8567,-2.1128,-1.504;-2.461,-.0084,.0142;-4.59,-.8711,-.461;.8142,2.6642,1.6298;-.5546,3.47,.856;.8696,3.0072,-.0867;-2.3443,2.1453,.3121;3.5505,.2309,1.9354;3.4499,-1.4743,2.4086;2.0557,-.4106,2.6597;-.0233,-2.1365,-.8649;1.585,-2.8489,-1.1649;.5608,-2.3486,-2.5233;-4.2868,-1.3782,-1.378;-5.5946,-.4752,-.585;-4.5853,-1.5974,.3527; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 118 Dim 627 ENuc 1143.7863132560 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-04 Converg. threshold II (energy diff.) 1.000e-07 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 off 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.370e-05 Time for diagonalization 0.138 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.208 sec 15 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.7951,.0451,-.2727;.3769,.2917,.4921;2.432,-1.0342,.7106;1.4436,-.8111,-1.5479;2.5645,1.2586,-.5595;-3.7616,.2446,-.1787;-2.0024,-1.1209,-.0246;-.4264,1.3815,.4546;.2077,2.7062,.7239;-1.7462,1.246,.2701;2.8923,-.637,1.9963;.8567,-2.1128,-1.504;-2.461,-.0084,.0142;-4.59,-.8711,-.461;.8142,2.6642,1.6298;-.5546,3.47,.856;.8696,3.0072,-.0868;-2.3443,2.1453,.3121;3.5505,.2309,1.9354;3.4499,-1.4743,2.4086;2.0557,-.4106,2.6597;-.0233,-2.1365,-.8649;1.585,-2.8489,-1.1649;.5608,-2.3486,-2.5233;-4.2868,-1.3782,-1.378;-5.5946,-.4752,-.585;-4.5853,-1.5974,.3527; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.04506099999992 AuxInfo=1/0/N:9,14,11,12,10,8,13,7,5,6,3,4,2,1/E:(3,4)(11,12)/CRV:5.3,6.3,7.3,8.1,9.1,14.4/rA:27nP4OOOO1OO1C3CC3CCC3CHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;;s2;s8;s8;s3;s4;s6s7s10;s6;s9;s9;s9;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;/rC:1.7951,.0451,-.2727;.3769,.2917,.4921;2.432,-1.0342,.7106;1.4436,-.8111,-1.5479;2.5645,1.2586,-.5595;-3.7616,.2446,-.1787;-2.0024,-1.1209,-.0246;-.4264,1.3815,.4546;.2077,2.7062,.7239;-1.7462,1.246,.2701;2.8923,-.637,1.9963;.8567,-2.1128,-1.504;-2.461,-.0084,.0142;-4.59,-.8711,-.461;.8142,2.6642,1.6298;-.5546,3.47,.856;.8696,3.0072,-.0867;-2.3443,2.1453,.3121;3.5505,.2309,1.9354;3.4499,-1.4743,2.4086;2.0557,-.4106,2.6597;-.0233,-2.1365,-.8649;1.585,-2.8489,-1.1649;.5608,-2.3486,-2.5233;-4.2868,-1.3782,-1.378;-5.5946,-.4752,-.585;-4.5853,-1.5974,.3527; -1067.47376825 1143.78631326 -2211.26008151 -3739.06933856 1527.80925705 -2131.16583532 1063.69206706 2.00355526 58.999987583590 58.999987583590 117.999975167180 -82.904625138109 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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143.3276 143.5672 143.8170 144.0336 144.1041 144.3977 144.8141 145.1025 145.5378 145.6311 146.0084 146.0495 146.3138 146.4908 146.5436 146.9563 147.6235 147.7458 148.2574 148.4750 148.7229 149.0994 149.4598 149.5662 150.1863 150.6303 151.2943 151.6491 151.8814 151.9606 152.4924 153.2090 153.3533 153.7482 153.8375 153.9928 154.3685 154.9361 155.0679 155.4980 155.8432 156.1482 156.4346 156.6879 157.7535 158.1639 160.9978 161.4110 162.8804 163.6669 164.4488 165.4747 166.1990 167.6271 168.2155 168.8484 169.3430 170.7943 171.9909 172.4678 172.9136 173.8302 176.3044 176.5075 177.0112 178.3686 178.8680 179.1425 180.8116 181.1976 181.6771 181.8287 182.7169 183.8741 185.4565 185.8032 185.9309 186.4557 187.1715 188.4177 190.1052 191.1283 191.6211 191.7569 192.1671 192.5580 193.6566 194.4117 196.1267 196.3993 198.0217 199.2509 200.3513 200.7145 202.5609 204.1496 205.0779 206.4063 228.6490 233.1776 239.4668 469.1967 621.3370 635.9184 641.8491 642.3451 642.8760 645.9181 646.1952 1194.9289 1199.1905 1200.3056 1202.3296 1206.0961 1207.4543 -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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 0.876357 -0.308524 -0.319608 -0.316191 -0.510143 -0.269129 -0.403002 0.219287 -0.198595 -0.257123 -0.133834 -0.140052 0.435012 -0.128926 0.095692 0.087517 0.122086 0.103693 0.118564 0.117126 0.111919 0.144591 0.111356 0.111351 0.105800 0.117292 0.107481 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 P O O O O O O C C C C C C C H H H H H H H H H H H H H 14.1236 8.3085 8.3196 8.3162 8.5101 8.2691 8.4030 5.7807 6.1986 6.2571 6.1338 6.1401 5.5650 6.1289 0.9043 0.9125 0.8779 0.8963 0.8814 0.8829 0.8881 0.8554 0.8886 0.8886 0.8942 0.8827 0.8925 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 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 0.8764 -0.3085 -0.3196 -0.3162 -0.5101 -0.2691 -0.4030 0.2193 -0.1986 -0.2571 -0.1338 -0.1401 0.4350 -0.1289 0.0957 0.0875 0.1221 0.1037 0.1186 0.1171 0.1119 0.1446 0.1114 0.1114 0.1058 0.1173 0.1075 5.6271 2.1188 2.0938 2.1432 2.1136 2.1115 2.0847 3.8845 3.9485 3.7871 3.8777 3.8439 4.2049 3.9007 1.0036 1.0090 1.0118 1.0273 0.9921 0.9926 0.9892 0.9937 0.9942 0.9905 0.9964 0.9937 0.9959 5.6271 2.1188 2.0938 2.1432 2.1136 2.1115 2.0847 3.8845 3.9485 3.7871 3.8777 3.8439 4.2049 3.9007 1.0036 1.0090 1.0118 1.0273 0.9921 0.9926 0.9892 0.9937 0.9942 0.9905 0.9964 0.9937 0.9959 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0207 1.1746 1.2571 2.0404 1.0398 0.8994 0.8672 1.1607 0.9012 1.9178 1.0057 1.7223 0.9734 0.9917 0.9594 1.0633 0.9905 0.9727 0.9809 0.9807 0.9622 0.9852 0.9809 0.9804 0.9839 0.9808 0 1 0 2 0 3 0 4 1 7 2 10 3 11 5 12 5 13 6 12 7 8 7 9 8 14 8 15 8 16 9 12 9 17 10 18 10 19 10 20 11 21 11 22 11 23 13 24 13 25 13 26 -0.010745806 -1067.484514060187 -6.04919 5.31214 -0.73705 -1.23826 0.90733 -0.33094 3.79561 -3.00731 0.78831 1.12880 2.86918