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:1.6781,.2135,.3818;.4338,.918,-.3717;.9024,-.9562,1.1535;2.4358,-.4476,-.8386;2.5334,1.0651,1.2143;-3.5929,-.1743,-.6601;-1.5679,-.7255,-1.4234;-.5977,1.546,.2514;-.235,2.7204,1.0961;-1.8574,1.1489,.0475;1.5455,-1.6335,2.2281;1.837,-1.4076,-1.7097;-2.268,-.0083,-.7583;-4.1511,-1.2637,-1.3752;.3458,2.4209,1.9693;-1.1263,3.2408,1.437;.3859,3.4175,.5326;-2.6428,1.7166,.5262;1.894,-.9359,2.9894;2.3944,-2.2246,1.879;.8083,-2.3039,2.6628;2.5041,-1.5067,-2.5623;.8534,-1.0921,-2.0521;1.7468,-2.375,-1.2146;-3.9853,-1.1719,-2.4493;-5.2186,-1.2405,-1.1723;-3.7409,-2.2182,-1.0431; 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 1152.5971158785 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 5.281e-05 Time for diagonalization 0.140 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.067 sec Total time needed 0.209 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:1.6781,.2135,.3818;.4338,.918,-.3717;.9024,-.9562,1.1535;2.4358,-.4476,-.8386;2.5334,1.0651,1.2143;-3.5929,-.1743,-.6601;-1.5679,-.7255,-1.4234;-.5977,1.546,.2514;-.235,2.7204,1.0961;-1.8574,1.1489,.0475;1.5455,-1.6335,2.2281;1.837,-1.4076,-1.7097;-2.268,-.0083,-.7583;-4.1511,-1.2637,-1.3752;.3458,2.4209,1.9693;-1.1263,3.2408,1.437;.3859,3.4175,.5326;-2.6428,1.7166,.5262;1.894,-.9359,2.9894;2.3944,-2.2246,1.879;.8083,-2.3039,2.6628;2.5041,-1.5067,-2.5623;.8534,-1.0921,-2.0521;1.7468,-2.375,-1.2146;-3.9853,-1.1719,-2.4493;-5.2186,-1.2405,-1.1723;-3.7409,-2.2182,-1.0431; 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:1.6781,.2135,.3818;.4338,.918,-.3717;.9024,-.9562,1.1535;2.4358,-.4476,-.8386;2.5334,1.0651,1.2143;-3.5929,-.1743,-.6601;-1.5679,-.7255,-1.4234;-.5977,1.546,.2514;-.235,2.7204,1.0961;-1.8574,1.1489,.0475;1.5455,-1.6335,2.2281;1.837,-1.4076,-1.7097;-2.268,-.0083,-.7583;-4.1511,-1.2637,-1.3752;.3458,2.4209,1.9693;-1.1263,3.2408,1.437;.3859,3.4175,.5326;-2.6428,1.7166,.5262;1.894,-.9359,2.9894;2.3944,-2.2246,1.879;.8083,-2.3039,2.6628;2.5041,-1.5067,-2.5623;.8534,-1.0921,-2.0521;1.7468,-2.375,-1.2146;-3.9853,-1.1719,-2.4493;-5.2186,-1.2405,-1.1723;-3.7409,-2.2182,-1.0431; -1067.47334436 1152.59711588 -2220.07046024 -3756.76159460 1536.69113436 -2131.16870310 1063.69535874 2.00355176 58.999954453637 58.999954453637 117.999908907273 -82.902698138597 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96.9687 97.0274 97.6252 97.7278 98.0057 98.0418 98.5740 98.6815 99.1533 99.6716 99.9243 100.1122 100.5502 100.9126 101.0941 101.4731 101.6421 101.9941 102.2506 102.4461 102.5652 102.8874 102.9143 104.0619 104.8056 105.9640 106.1660 106.1979 106.4196 106.5525 106.7462 107.0721 107.3641 107.5668 107.9068 107.9628 108.9106 109.0693 109.2011 109.6853 111.0899 111.2968 111.3928 111.7261 111.7936 112.0676 112.3743 112.7028 112.9761 113.4797 113.5871 113.8693 113.9660 114.3301 114.5679 115.1524 115.2717 115.8179 115.9093 116.5170 116.5834 117.1015 117.3158 117.9095 118.1456 118.2716 118.9071 119.1247 119.7272 120.3185 120.4674 121.3881 122.7553 123.7125 124.0241 124.4062 124.9191 125.1098 125.6754 125.9119 126.1109 126.3173 126.4597 126.6725 127.3199 129.4067 129.4730 130.0168 130.8311 131.9258 132.3356 132.5756 132.9329 134.5908 135.2162 136.2681 136.5907 136.7859 136.9844 137.1682 137.4792 137.6116 138.2921 138.4978 138.7286 138.9974 139.6490 139.9484 140.6252 140.7910 141.1359 141.5580 141.7011 141.9261 142.2261 142.8696 143.3403 143.6439 143.9497 143.9935 144.1078 144.2442 144.8333 145.2446 145.4320 145.5302 145.7510 145.9907 146.0833 146.2703 146.6857 147.2996 147.5766 147.6472 148.1491 148.2773 148.6629 149.3536 149.5342 149.5846 149.7784 150.6707 151.2351 151.5963 152.0196 152.1662 152.4001 153.0238 153.1981 153.6206 153.9291 154.0768 154.6146 154.8388 154.9933 155.1832 155.7215 156.2171 156.2363 156.4545 157.7331 158.2566 161.3387 162.1366 162.8494 163.8957 164.3773 165.1253 165.4385 167.4777 168.1854 168.5712 169.9054 170.6115 171.5942 172.2629 172.8910 173.9120 176.2046 176.2519 176.9293 178.3822 178.8960 179.1015 179.8987 180.8790 181.8026 182.5468 183.3151 184.7097 185.4766 185.7391 186.0189 186.4716 187.1347 188.3445 190.5461 190.7206 191.6246 191.7084 191.7566 192.0563 193.5999 194.2936 196.2171 196.8572 198.0891 199.4101 200.2346 200.8308 202.1584 204.4378 205.1946 206.3716 229.2957 232.9313 239.2392 469.5790 621.6662 635.9820 641.6255 642.2098 642.8412 645.7463 646.1100 1194.4956 1198.8699 1201.1077 1202.6214 1205.7152 1207.3100 -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 0.852913 -0.306472 -0.317560 -0.315577 -0.510027 -0.270127 -0.395693 0.221837 -0.185263 -0.265156 -0.124832 -0.121097 0.441774 -0.128102 0.104053 0.085364 0.108577 0.104446 0.120729 0.105242 0.114790 0.116957 0.137071 0.096255 0.107008 0.117108 0.105783 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 14.1471 8.3065 8.3176 8.3156 8.5100 8.2701 8.3957 5.7782 6.1853 6.2652 6.1248 6.1211 5.5582 6.1281 0.8959 0.9146 0.8914 0.8956 0.8793 0.8948 0.8852 0.8830 0.8629 0.9037 0.8930 0.8829 0.8942 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 0.8529 -0.3065 -0.3176 -0.3156 -0.5100 -0.2701 -0.3957 0.2218 -0.1853 -0.2652 -0.1248 -0.1211 0.4418 -0.1281 0.1041 0.0854 0.1086 0.1044 0.1207 0.1052 0.1148 0.1170 0.1371 0.0963 0.1070 0.1171 0.1058 5.6393 2.1576 2.0543 2.1356 2.1179 2.1108 2.0928 3.8715 3.9460 3.8423 3.8817 3.8550 4.1936 3.9014 1.0144 1.0083 1.0054 1.0261 0.9979 0.9867 0.9888 0.9887 0.9964 0.9917 0.9965 0.9935 0.9962 5.6393 2.1576 2.0543 2.1356 2.1179 2.1108 2.0928 3.8715 3.9460 3.8423 3.8817 3.8550 4.1936 3.9014 1.0144 1.0083 1.0054 1.0261 0.9979 0.9867 0.9888 0.9887 0.9964 0.9917 0.9965 0.9935 0.9962 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 1.0778 1.1221 1.2444 2.0502 1.0089 0.8962 0.8746 1.1574 0.9011 1.9245 1.0020 1.7514 0.9561 0.9943 0.9730 1.0570 0.9867 0.9782 0.9787 0.9796 0.9808 0.9678 0.9830 0.9810 0.9839 0.9804 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 -0.010954860 -1067.484299218169 -6.68670 5.59979 -1.08691 -4.73395 3.96411 -0.76983 1.26450 -1.07092 0.19359 1.34592 3.42105