Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 26 27 28 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:-.0344,-2.5015,.8331;.001,2.2809,.8829;.5628,-2.4055,-1.7549;2.0911,.74,.31;-2.3039,.5077,-.725;2.2916,-2.7719,-.3252;2.3406,2.9588,-.0561;-1.1449,-.0838,-.0887;-1.4434,-1.5657,.1861;-.6467,.6175,1.1771;-3.3767,.9237,.1373;-2.0612,1.429,-1.8082;.9964,-2.5277,-.6403;1.6508,1.8621,.3252;-.336,-.0629,-.8202;-2.2317,-1.6876,.9327;-1.7848,-2.0346,-.7349;-1.4447,.7421,1.9114;.1414,.037,1.6543;-3.6042,.1566,.8795;-4.2842,1.0677,-.4522;-3.1896,1.8661,.6761;-1.2638,1.05,-2.4473;-1.7843,2.4426,-1.4895;-2.9594,1.5084,-2.4257;2.6309,-2.4791,.5749;2.9514,-2.7133,-1.0834;1.9205,3.869,-.1002;3.2764,2.8459,-.4038; 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 855 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 666 ENuc 1223.0232300003 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 7.347e-05 Time for diagonalization 0.293 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.227 sec Total time needed 0.522 sec 16 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:-.0344,-2.5015,.8331;.001,2.2809,.8829;.5628,-2.4055,-1.7549;2.0911,.74,.31;-2.3039,.5077,-.725;2.2916,-2.7719,-.3252;2.3406,2.9588,-.0561;-1.1449,-.0838,-.0887;-1.4434,-1.5657,.1861;-.6467,.6175,1.1771;-3.3767,.9237,.1373;-2.0612,1.429,-1.8082;.9964,-2.5277,-.6403;1.6508,1.8621,.3252;-.336,-.0629,-.8202;-2.2317,-1.6876,.9327;-1.7848,-2.0346,-.7349;-1.4447,.7421,1.9114;.1414,.037,1.6543;-3.6042,.1566,.8795;-4.2842,1.0677,-.4522;-3.1896,1.8661,.6761;-1.2638,1.05,-2.4473;-1.7843,2.4426,-1.4895;-2.9594,1.5084,-2.4257;2.6309,-2.4791,.5749;2.9514,-2.7133,-1.0834;1.9205,3.869,-.1002;3.2764,2.8459,-.4038; 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 4 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:-.0344,-2.5015,.8331;.001,2.2809,.8829;.5628,-2.4055,-1.7549;2.0911,.74,.31;-2.3039,.5077,-.725;2.2916,-2.7719,-.3252;2.3406,2.9588,-.0561;-1.1449,-.0838,-.0887;-1.4434,-1.5657,.1861;-.6467,.6175,1.1771;-3.3767,.9237,.1373;-2.0612,1.429,-1.8082;.9964,-2.5277,-.6403;1.6508,1.8621,.3252;-.336,-.0629,-.8202;-2.2317,-1.6876,.9327;-1.7848,-2.0346,-.7349;-1.4447,.7421,1.9114;.1414,.037,1.6543;-3.6042,.1566,.8795;-4.2842,1.0677,-.4522;-3.1896,1.8661,.6761;-1.2638,1.05,-2.4473;-1.7843,2.4426,-1.4895;-2.9594,1.5084,-2.4257;2.6309,-2.4791,.5749;2.9514,-2.7133,-1.0834;1.9205,3.869,-.1002;3.2764,2.8459,-.4038; -1386.99049889 1223.02323000 -2610.01372889 -4337.02256682 1727.00883793 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66.5960 67.4703 67.6372 68.5493 68.8126 69.4244 71.1292 71.5739 71.7856 72.1991 72.6389 73.2038 73.9664 74.4538 74.7512 74.9278 75.2016 75.4511 75.9274 76.0747 76.3159 76.8360 76.9630 77.1357 77.6262 77.7285 78.1673 78.4948 78.9260 79.0244 79.2914 79.5289 79.9406 79.9777 80.0513 80.6424 80.8305 81.4512 81.8405 82.1118 82.5263 82.7401 83.1059 83.1555 83.3004 83.3186 83.9869 84.0942 84.2340 84.3882 84.5011 84.7607 84.9048 85.5107 85.8702 85.9515 86.0853 86.4276 86.6164 86.8277 87.1603 87.6043 87.8344 88.2018 88.7523 88.7760 88.9851 89.2737 89.3471 89.7895 90.1378 90.2323 90.4490 90.7501 90.8636 91.1369 91.2503 91.5612 91.8102 92.0357 92.2383 92.4668 92.7309 92.9117 93.2486 93.7429 94.1693 94.6311 95.0432 95.1672 95.2510 95.3674 95.5459 95.8530 95.8938 96.3079 96.4524 96.5695 96.7503 97.1288 97.3313 97.4803 97.6898 97.9177 98.1603 98.5186 98.8584 99.1127 99.3692 99.6435 100.2022 100.3455 100.5815 100.9006 101.0931 101.5004 101.5718 101.8294 101.8903 102.3808 102.4958 103.0145 103.3202 103.3314 103.5895 103.7831 104.1574 104.3169 104.7426 104.8050 105.4104 105.6151 105.9858 106.0745 106.5480 106.7097 106.8358 107.1683 107.7613 108.3890 108.4791 109.3107 109.6397 109.7796 110.0698 110.2480 110.4774 110.9866 111.1759 111.5305 111.7555 111.8809 112.0667 112.5997 112.7071 112.8692 112.9502 113.4290 113.7265 114.0279 114.3925 114.6779 115.0331 115.1919 115.3502 115.7588 115.8564 116.4070 116.6644 116.8743 117.1112 117.2915 117.6938 117.9850 118.2635 118.5769 119.1505 119.4043 119.6056 119.9406 120.3219 120.9934 121.4027 121.8996 122.3402 122.5647 122.6751 123.0919 123.5671 124.0493 124.7153 125.2379 125.3494 125.6012 125.7141 126.9318 127.1924 127.8296 128.1015 128.7373 129.5016 130.0125 130.2043 130.4535 130.7382 131.3331 131.7042 131.8953 132.3957 132.5690 132.8172 133.4509 133.9268 134.2301 134.3566 134.8925 135.6656 135.8447 136.7511 137.8283 138.4697 138.7229 139.3228 139.4249 140.0961 140.6534 141.0075 141.1998 141.4295 141.9842 142.1666 142.8209 143.3503 143.5775 144.2727 144.4613 144.5329 144.9744 145.3224 145.5040 145.8531 146.2974 146.5173 146.7775 147.8360 148.3264 149.2616 149.5141 149.7266 150.2052 150.3279 150.7502 151.2408 151.7908 152.0180 152.3490 152.6736 152.9570 153.5400 154.2195 154.4177 155.1668 155.3299 155.3752 155.4985 156.0318 156.6062 157.1010 157.2381 157.3312 157.6891 157.8939 158.1728 158.6191 158.7994 159.1689 159.7192 160.9685 161.6278 163.4549 163.6855 164.1917 165.2275 167.3834 167.5496 169.3793 170.5536 171.2125 171.6290 175.5833 175.8262 176.7706 177.3034 177.5593 177.6370 180.5696 181.3733 181.7465 182.1993 184.6630 186.1072 187.7400 188.1686 188.4007 188.9777 189.2618 189.5798 190.9573 191.1757 192.1960 192.6474 195.2047 195.8986 197.4036 198.1246 201.3485 201.7388 247.6931 248.4916 257.9417 258.5116 261.9794 262.9102 541.5193 542.6672 632.6653 633.1101 635.2657 636.4397 637.4169 647.3072 647.8036 893.0584 894.5778 901.6659 1197.2667 1197.5402 -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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.121666 -0.122861 -0.372392 -0.400174 -0.224502 -0.240345 -0.249265 -0.004353 -0.108045 -0.143245 -0.189463 -0.169250 0.304628 0.319851 0.092243 0.108384 0.122820 0.125461 0.125763 0.085691 0.094606 0.074672 0.091066 0.069687 0.089580 0.160654 0.157857 0.155245 0.167353 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 16.1217 16.1229 8.3724 8.4002 7.2245 7.2403 7.2493 6.0044 6.1080 6.1432 6.1895 6.1693 5.6954 5.6801 0.9078 0.8916 0.8772 0.8745 0.8742 0.9143 0.9054 0.9253 0.9089 0.9303 0.9104 0.8393 0.8421 0.8448 0.8326 16.0000 16.0000 8.0000 8.0000 7.0000 7.0000 7.0000 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 1.0000 1.0000 -0.1217 -0.1229 -0.3724 -0.4002 -0.2245 -0.2403 -0.2493 -0.0044 -0.1080 -0.1432 -0.1895 -0.1693 0.3046 0.3199 0.0922 0.1084 0.1228 0.1255 0.1258 0.0857 0.0946 0.0747 0.0911 0.0697 0.0896 0.1607 0.1579 0.1552 0.1674 2.3045 2.3052 2.1425 2.1088 2.9138 3.1737 3.1842 3.9669 3.9319 3.8286 3.9633 3.9460 4.3274 4.3110 1.0202 1.0116 1.0451 1.0055 1.0611 0.9954 1.0009 0.9907 1.0024 0.9986 0.9969 1.0296 1.0309 1.0280 1.0242 2.3045 2.3052 2.1425 2.1088 2.9138 3.1737 3.1842 3.9669 3.9319 3.8286 3.9633 3.9460 4.3274 4.3110 1.0202 1.0116 1.0451 1.0055 1.0611 0.9954 1.0009 0.9907 1.0024 0.9986 0.9969 1.0296 1.0309 1.0280 1.0242 -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 0.9955 1.1110 0.9618 1.1469 1.9748 1.9238 0.9499 0.9612 0.9714 1.1990 0.9716 0.9675 1.2081 0.9793 0.9596 0.9476 0.9022 1.0227 0.9662 1.0014 0.9727 0.9945 0.9824 0.9886 0.9814 0.9877 0.9789 0.9876 0 8 0 12 1 9 1 13 2 12 3 13 4 7 4 10 4 11 5 12 5 25 5 26 6 13 6 27 6 28 7 8 7 9 7 14 8 15 8 16 9 17 9 18 10 19 10 20 10 21 11 22 11 23 11 24 -0.014351242 -1387.004850131672 -10.55126 11.18052 0.62926 6.74540 -5.31954 1.42585 -3.46657 3.83308 0.36651 1.60105 4.06954