Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.4398,-.7963,1.7786;-2.2302,-.4676,-.0925;-.9292,-1.1217,-.8107;-3.2971,-1.0796,-1.0947;-2.1619,1.0708,-.5255;4.6077,1.699,-.59;4.7039,.572,1.2272;4.1502,.9275,.2165;.3136,-.6183,-.5413;.8874,.2647,-1.4459;.9894,-1.002,.6091;2.8208,.3847,-.05;2.1523,.7671,-1.2029;2.2546,-.499,.8551;-4.673,-1.1634,-.7398;-1.7825,2.119,.3613;.3463,.5479,-2.3379;.5277,-1.6905,1.3026;2.6086,1.4526,-1.9014;2.7897,-.7913,1.7464;-4.8008,-1.5982,.252;-5.1451,-1.804,-1.4797;-5.1445,-.1805,-.7647;-2.2011,1.9693,1.3567;-2.1687,3.0428,-.0619;-.6968,2.1856,.4376; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1408.9415373874 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 7.939e-06 Time for diagonalization 0.150 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.232 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.4398,-.7963,1.7786;-2.2302,-.4676,-.0925;-.9292,-1.1217,-.8107;-3.2971,-1.0796,-1.0947;-2.1619,1.0708,-.5255;4.6077,1.699,-.59;4.7039,.572,1.2272;4.1502,.9275,.2165;.3136,-.6183,-.5413;.8874,.2647,-1.4459;.9894,-1.002,.6091;2.8208,.3847,-.05;2.1523,.7671,-1.2029;2.2546,-.499,.8551;-4.673,-1.1634,-.7398;-1.7825,2.119,.3613;.3463,.5479,-2.3379;.5277,-1.6905,1.3026;2.6086,1.4526,-1.9014;2.7897,-.7913,1.7464;-4.8008,-1.5982,.252;-5.1451,-1.804,-1.4797;-5.1445,-.1805,-.7647;-2.2011,1.9693,1.3567;-2.1687,3.0428,-.0619;-.6968,2.1856,.4376; 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 4 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-2.4398,-.7963,1.7786;-2.2302,-.4676,-.0925;-.9292,-1.1217,-.8107;-3.2971,-1.0796,-1.0947;-2.1619,1.0708,-.5255;4.6077,1.699,-.59;4.7039,.572,1.2272;4.1502,.9275,.2165;.3136,-.6183,-.5413;.8874,.2647,-1.4459;.9894,-1.002,.6091;2.8208,.3847,-.05;2.1523,.7671,-1.2029;2.2546,-.499,.8551;-4.673,-1.1634,-.7398;-1.7825,2.119,.3613;.3463,.5479,-2.3379;.5277,-1.6905,1.3026;2.6086,1.4526,-1.9014;2.7897,-.7913,1.7464;-4.8008,-1.5982,.252;-5.1451,-1.804,-1.4797;-5.1445,-.1805,-.7647;-2.2011,1.9693,1.3567;-2.1687,3.0428,-.0619;-.6968,2.1856,.4376; -1481.38503648 1408.94153739 -2890.32657387 -4836.03634962 1945.70977575 -2958.45459262 1477.06955614 2.00292165 68.000082638244 68.000082638244 136.000165276488 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74.6696 74.8489 75.4600 75.7662 76.1250 76.6165 76.7015 76.9294 77.2318 77.6294 77.9649 78.0173 78.0311 78.4120 78.5675 78.6005 78.9001 79.0499 79.7377 79.9841 80.4155 80.6738 80.8739 81.0918 81.2402 81.4723 81.5785 81.6850 81.9631 82.2312 82.5518 82.6652 82.7665 82.9564 83.3185 83.5156 83.7337 84.2648 84.6824 84.9480 85.1839 85.2048 85.5595 86.1358 86.4112 86.7250 86.8853 87.4424 87.5094 87.8228 88.3255 88.7743 88.9759 89.1217 89.3206 89.3475 89.8258 90.5062 90.6598 91.3892 91.5112 91.7941 92.0634 92.2654 92.3482 92.5527 92.8065 92.9388 93.2544 93.6227 94.5185 94.7095 94.8920 95.0912 95.5285 95.8406 96.1798 96.5763 96.8387 97.0022 97.1572 97.4215 97.8858 98.1258 98.8554 99.3367 99.7627 100.1371 100.3108 100.8050 100.8791 101.2517 101.3466 101.7978 102.1805 102.5292 102.8648 103.3848 104.3028 104.3308 104.4211 104.8345 105.0405 105.5559 105.6434 105.7987 106.0210 106.0751 106.4143 106.9982 107.0301 107.3668 108.0053 108.2808 108.5830 109.3448 109.5651 110.3453 110.4834 111.0381 111.5523 111.9864 112.0068 112.4088 112.5888 113.3972 113.4483 113.6603 113.8114 114.1276 115.0287 115.8997 115.9730 116.0915 116.4289 116.5663 116.8923 117.4254 117.6385 117.8414 117.9529 118.0413 118.4651 118.5951 118.8166 119.2469 119.6847 120.3716 120.9895 123.4703 124.0708 124.4306 124.5833 125.0868 125.2010 125.6489 125.8858 126.1689 126.9358 127.0495 127.4873 128.1437 128.4235 129.2260 130.6234 130.7082 130.7397 130.8731 131.5950 132.3653 132.4918 132.6713 133.0797 133.4175 134.3702 135.0750 135.9546 136.3039 136.8155 136.8442 136.9456 137.8392 138.0396 138.1433 138.4822 138.8329 139.2012 139.4490 140.6477 141.0959 141.3034 141.5504 141.7495 142.1342 142.2523 142.5947 143.1932 143.8472 143.9190 144.8002 145.1675 145.6228 145.7115 146.2525 146.5421 146.6197 146.8387 147.1154 147.3226 147.6611 147.7066 147.8976 148.1859 149.7336 149.7587 150.1565 150.7145 151.9374 152.2064 152.4773 152.6892 152.9090 153.3544 153.9777 154.1331 154.6446 154.9544 155.5645 156.1740 156.8315 157.1540 159.3035 160.6081 161.2052 161.2816 162.2291 162.5545 162.8671 163.3188 166.6210 166.8324 167.5337 167.8781 171.1811 171.5351 171.7633 172.4113 172.9888 173.8281 175.6771 176.0826 177.4106 177.7053 178.2521 178.7321 179.5729 180.9548 182.3250 183.4348 183.9167 184.0470 185.0987 186.1996 186.5141 187.2023 188.7866 189.0234 189.4929 189.5464 190.2297 190.3728 191.2568 192.2679 192.5283 194.8896 195.8794 196.9259 197.2369 197.6261 199.3328 199.5498 201.6907 202.7115 205.7932 207.0962 208.8243 215.9439 228.5675 231.6273 246.7236 247.4132 258.6155 441.9737 521.0497 620.0627 630.2355 632.7105 634.4912 636.4869 642.1269 642.3407 655.5360 891.1749 1200.4781 1200.7433 1203.1097 1204.0378 1207.0515 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.386157 0.700672 -0.313010 -0.302321 -0.316733 -0.334534 -0.332668 0.493506 0.163889 -0.120701 -0.072630 -0.006170 -0.104432 -0.124321 -0.126434 -0.103543 0.138682 0.142881 0.158322 0.158406 0.114644 0.120546 0.112667 0.115377 0.119700 0.104362 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 16.3862 14.2993 8.3130 8.3023 8.3167 8.3345 8.3327 6.5065 5.8361 6.1207 6.0726 6.0062 6.1044 6.1243 6.1264 6.1035 0.8613 0.8571 0.8417 0.8416 0.8854 0.8795 0.8873 0.8846 0.8803 0.8956 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 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 -0.3862 0.7007 -0.3130 -0.3023 -0.3167 -0.3345 -0.3327 0.4935 0.1639 -0.1207 -0.0726 -0.0062 -0.1044 -0.1243 -0.1264 -0.1035 0.1387 0.1429 0.1583 0.1584 0.1146 0.1205 0.1127 0.1154 0.1197 0.1044 2.0528 5.5368 2.1383 2.1508 2.0894 1.9177 1.9194 4.1926 3.8930 3.9623 3.9763 3.8766 4.0317 4.0826 3.8631 3.8482 1.0084 1.0077 1.0165 1.0175 1.0038 0.9909 0.9863 1.0108 0.9906 0.9835 2.0528 5.5368 2.1383 2.1508 2.0894 1.9177 1.9194 4.1926 3.8930 3.9623 3.9763 3.8766 4.0317 4.0826 3.8631 3.8482 1.0084 1.0077 1.0165 1.0175 1.0038 0.9909 0.9863 1.0108 0.9906 0.9835 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 1.8906 1.1087 1.2370 1.1635 0.8696 0.8930 0.8791 0.1985 1.6072 1.6088 0.9771 1.4095 1.4076 1.4487 0.9848 1.4637 0.9616 1.4141 1.4190 0.9244 0.9212 0.9741 0.9796 0.9780 0.9702 0.9805 0.9778 0 1 1 2 1 3 1 4 2 8 3 14 4 15 5 6 5 7 6 7 7 11 8 9 8 10 9 12 9 16 10 13 10 17 11 12 11 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 -0.011426494 -1481.396462978057 -10.22181 8.40537 -1.81643 3.48657 -3.29730 0.18927 -1.39238 0.79623 -0.59615 1.92111 4.88306