Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 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 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 F F F O O O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 423.25630959999967 AuxInfo=1/0/N:11,12,13,32,29,30,25,26,16,17,18,19,31,28,23,10,15,22,24,20,21,9,14,27,1,2,3,8,5,6,7,4/E:(1,2,3)(9,10)(11,12)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,28.1,29.1,30.1/rA:56nFFFOO1O1ON1CC3CCCCC3C3C3C3C3C3C3C3C2C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;;s14;s10;s10;s15s16;s15s17;s5s14;s4s6s14;s20;s8s14;s22;s22;s24;s1s2s3s24;s4;s25;s26s29;s7s28;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s25;s26;s28;s28;s29;s30;s31;s31;s32;s32;s32;/rC:-3.5513,2.8288,.1933;-4.6431,1.3576,1.3128;-3.3104,.7374,-.2539;-1.629,-.2371,-2.4002;-.688,2.1526,-.8942;.55,-.3879,-2.9363;-1.6549,-2.9334,-2.9963;-1.502,-2.0655,.5048;5.53,-.3055,.924;4.0674,-.2577,.5006;6.3316,.8723,.3698;5.6216,-.2671,2.4553;6.1566,-1.606,.4042;-.1271,-.1543,-.6191;1.3444,-.2338,-.2428;3.5551,.7181,-.349;3.1774,-1.2275,.9585;2.2198,.7332,-.7192;1.8412,-1.22,.5996;-.6555,1.2253,-.1407;-.3337,-.2762,-2.1476;-1.0186,1.3424,1.3112;-.9025,-1.2186,.0109;-2.336,1.535,1.7325;-.0005,1.2978,2.2572;-2.6129,1.6712,3.085;-3.464,1.6158,.7418;-2.1201,-.7209,-3.6479;-.2854,1.4448,3.6054;-1.592,1.6264,4.0205;-2.6925,-2.0995,-3.4117;-2.0881,-4.1168,-2.3848;7.3664,.806,.7084;6.3498,.8807,-.7212;5.9393,1.8318,.7113;5.1751,.6449,2.8544;6.6654,-.2956,2.7736;5.1177,-1.1142,2.9215;6.1021,-1.6607,-.6838;5.6571,-2.4894,.8033;7.2082,-1.6658,.6918;4.1967,1.4928,-.7441;3.5245,-2.0162,1.6142;1.8722,1.5142,-1.3817;1.1899,-1.9914,.9888;1.0248,1.1617,1.9435;-3.6308,1.8068,3.4215;-1.3312,-.7352,-4.4009;-2.9015,-.0331,-3.9712;.5192,1.4141,4.3274;-1.8229,1.7316,5.0717;-3.4862,-2.0349,-2.6532;-3.1633,-2.4558,-4.341;-1.2028,-4.6768,-2.0888;-2.684,-3.9184,-1.4868;-2.6808,-4.7426,-3.0638; 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 1832 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1328 ENuc 3434.9295086191 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 1 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 4.408e-06 Time for diagonalization 4.947 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 3.424 sec Total time needed 8.530 sec 9 9 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 423.25630959999967 AuxInfo=1/0/N:11,12,13,32,29,30,25,26,16,17,18,19,31,28,23,10,15,22,24,20,21,9,14,27,1,2,3,8,5,6,7,4/E:(1,2,3)(9,10)(11,12)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,28.1,29.1,30.1/rA:56nFFFOO1O1ON1CC3CCCCC3C3C3C3C3C3C3C3C2C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;;s14;s10;s10;s15s16;s15s17;s5s14;s4s6s14;s20;s8s14;s22;s22;s24;s1s2s3s24;s4;s25;s26s29;s7s28;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s25;s26;s28;s28;s29;s30;s31;s31;s32;s32;s32;/rC:-3.5513,2.8288,.1933;-4.6431,1.3576,1.3128;-3.3104,.7374,-.2539;-1.629,-.2371,-2.4002;-.688,2.1526,-.8942;.55,-.3879,-2.9363;-1.6549,-2.9334,-2.9963;-1.502,-2.0655,.5048;5.53,-.3055,.924;4.0674,-.2577,.5006;6.3316,.8723,.3698;5.6215,-.2671,2.4553;6.1566,-1.606,.4042;-.1271,-.1543,-.6191;1.3444,-.2338,-.2428;3.5551,.7181,-.349;3.1774,-1.2275,.9585;2.2198,.7332,-.7192;1.8412,-1.22,.5996;-.6555,1.2253,-.1407;-.3337,-.2762,-2.1476;-1.0186,1.3424,1.3112;-.9025,-1.2186,.0109;-2.336,1.535,1.7325;-.0005,1.2978,2.2572;-2.6129,1.6712,3.085;-3.464,1.6158,.7418;-2.1201,-.7209,-3.6479;-.2854,1.4448,3.6054;-1.592,1.6264,4.0205;-2.6925,-2.0995,-3.4117;-2.0881,-4.1168,-2.3848;7.3664,.806,.7084;6.3498,.8807,-.7212;5.9393,1.8318,.7113;5.1751,.6449,2.8544;6.6654,-.2956,2.7736;5.1177,-1.1142,2.9215;6.1021,-1.6607,-.6838;5.6571,-2.4894,.8033;7.2082,-1.6658,.6918;4.1967,1.4928,-.7441;3.5245,-2.0162,1.6142;1.8722,1.5142,-1.3817;1.1899,-1.9914,.9888;1.0248,1.1617,1.9435;-3.6308,1.8068,3.4215;-1.3312,-.7352,-4.4009;-2.9015,-.0331,-3.9712;.5192,1.4141,4.3274;-1.8229,1.7316,5.0717;-3.4862,-2.0349,-2.6532;-3.1633,-2.4558,-4.341;-1.2028,-4.6768,-2.0888;-2.684,-3.9184,-1.4868;-2.6808,-4.7426,-3.0638; 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 4 423.25630959999967 AuxInfo=1/0/N:11,12,13,32,29,30,25,26,16,17,18,19,31,28,23,10,15,22,24,20,21,9,14,27,1,2,3,8,5,6,7,4/E:(1,2,3)(9,10)(11,12)(25,26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.2,16.3,17.3,18.3,19.3,20.3,21.3,28.1,29.1,30.1/rA:56nFFFOO1O1ON1CC3CCCCC3C3C3C3C3C3C3C3C2C3C3C3CCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s9;s9;;s14;s10;s10;s15s16;s15s17;s5s14;s4s6s14;s20;s8s14;s22;s22;s24;s1s2s3s24;s4;s25;s26s29;s7s28;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s16;s17;s18;s19;s25;s26;s28;s28;s29;s30;s31;s31;s32;s32;s32;/rC:-3.5513,2.8288,.1933;-4.6431,1.3576,1.3128;-3.3104,.7374,-.2539;-1.629,-.2371,-2.4002;-.688,2.1526,-.8942;.55,-.3879,-2.9363;-1.6549,-2.9334,-2.9963;-1.502,-2.0655,.5048;5.53,-.3055,.924;4.0674,-.2577,.5006;6.3316,.8723,.3698;5.6216,-.2671,2.4553;6.1566,-1.606,.4042;-.1271,-.1543,-.6191;1.3444,-.2338,-.2428;3.5551,.7181,-.349;3.1774,-1.2275,.9585;2.2198,.7332,-.7192;1.8412,-1.22,.5996;-.6555,1.2253,-.1407;-.3337,-.2762,-2.1476;-1.0186,1.3424,1.3112;-.9025,-1.2186,.0109;-2.336,1.535,1.7325;-.0005,1.2978,2.2572;-2.6129,1.6712,3.085;-3.464,1.6158,.7418;-2.1201,-.7209,-3.6479;-.2854,1.4448,3.6054;-1.592,1.6264,4.0205;-2.6925,-2.0995,-3.4117;-2.0881,-4.1168,-2.3848;7.3664,.806,.7084;6.3498,.8807,-.7212;5.9393,1.8318,.7113;5.1751,.6449,2.8544;6.6654,-.2956,2.7736;5.1177,-1.1142,2.9215;6.1021,-1.6607,-.6838;5.6571,-2.4894,.8033;7.2082,-1.6658,.6918;4.1967,1.4928,-.7441;3.5245,-2.0162,1.6142;1.8722,1.5142,-1.3817;1.1899,-1.9914,.9888;1.0248,1.1617,1.9435;-3.6308,1.8068,3.4215;-1.3312,-.7352,-4.4009;-2.9015,-.0331,-3.9712;.5192,1.4141,4.3274;-1.8229,1.7316,5.0717;-3.4862,-2.0349,-2.6532;-3.1633,-2.4558,-4.341;-1.2028,-4.6768,-2.0888;-2.684,-3.9184,-1.4868;-2.6808,-4.7426,-3.0638; 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14.2967 14.3741 14.4545 14.5090 14.5610 14.6536 14.7564 14.8641 14.8979 14.9556 15.1010 15.1618 15.2277 15.2604 15.3388 15.3850 15.4507 15.5331 15.6088 15.6942 15.8541 15.9309 15.9891 16.0762 16.2124 16.3001 16.3629 16.6012 16.7581 16.8624 16.8866 17.0256 17.1944 17.2287 17.4371 17.5776 17.7936 17.9010 17.9859 18.1636 18.2315 18.4117 18.5460 18.6216 18.7040 18.8770 18.9502 19.1052 19.1919 19.3676 19.7375 19.8682 19.9812 20.0951 20.1356 20.2808 20.3770 20.4664 20.5052 20.5971 20.6975 21.0070 21.0565 21.1659 21.3329 21.4200 21.4830 21.6228 21.7389 21.8269 21.9987 21.9990 22.1560 22.3214 22.4507 22.5948 22.7947 22.8752 22.9250 23.0845 23.2314 23.3196 23.4054 23.5209 23.6604 23.7272 23.8736 23.9717 24.0020 24.1525 24.2477 24.3712 24.4305 24.5812 24.6276 24.6507 24.8468 24.9000 25.0135 25.1708 25.3436 25.3918 25.5953 25.6727 25.7827 25.9714 26.1167 26.2512 26.3601 26.4752 26.6195 26.7173 26.8234 27.0468 27.1397 27.2622 27.3815 27.4273 27.6152 27.6721 27.7323 27.9555 27.9744 28.0271 28.1485 28.3015 28.3808 28.4381 28.5946 28.6761 28.8269 29.0050 29.0732 29.1078 29.2575 29.4172 29.5368 29.6315 29.7053 29.8382 29.8948 29.9648 30.1063 30.1807 30.4665 30.5489 30.6088 30.7079 30.8324 30.9398 31.0775 31.1676 31.2312 31.4414 31.5064 31.6604 31.8247 31.8287 31.9059 32.0750 32.1180 32.2068 32.4329 32.5178 32.5902 32.7310 32.8831 32.9969 33.1519 33.2140 33.3069 33.4803 33.4978 33.6459 33.8029 33.8456 33.8815 34.0853 34.2978 34.3302 34.4601 34.5008 34.7204 34.7968 34.9735 35.0957 35.1998 35.3507 35.5301 35.6136 35.7790 35.9309 36.0956 36.2313 36.2775 36.4551 36.5837 36.8815 36.9424 37.1882 37.3591 37.5221 37.5616 37.7044 37.8084 37.8868 38.0837 38.1838 38.2569 38.3694 38.4126 38.4861 38.5961 38.7678 38.8159 38.9349 39.0180 39.1155 39.3183 39.4822 39.6361 39.7620 39.8326 40.0265 40.1538 40.1999 40.3583 40.4642 40.5124 40.6378 40.6965 40.8660 40.9128 41.0550 41.2495 41.4034 41.4644 41.5461 41.6478 41.7552 41.9866 42.1659 42.2250 42.3149 42.4326 42.5244 42.7043 42.8306 43.0462 43.1088 43.1677 43.2519 43.3141 43.5396 43.7235 43.7816 43.9422 44.0455 44.2747 44.3554 44.4923 44.5505 44.5596 44.7747 44.9207 44.9940 45.2197 45.3502 45.5125 45.7292 45.8271 45.8917 46.0565 46.3178 46.4432 46.5713 46.6353 46.7724 46.8017 46.9771 47.0378 47.2052 47.2775 47.4964 47.5760 47.7174 47.7807 48.0768 48.2241 48.3089 48.4811 48.6508 48.7975 48.9381 49.1130 49.3894 49.6609 49.7711 49.8351 50.1768 50.2334 50.3360 50.5678 50.6522 50.8075 51.0225 51.1572 51.4650 51.8654 52.0468 52.1614 52.2306 52.4746 52.6275 52.9851 53.2329 53.3211 53.5752 53.6725 53.8914 53.9935 54.1886 54.3988 54.5017 54.7423 55.0055 55.2123 55.4385 55.5144 55.7788 55.8917 56.2041 56.4752 56.8002 56.8703 56.9609 57.1468 57.4172 57.6529 57.7397 57.8646 57.9177 58.1254 58.4289 58.6362 58.7713 58.9421 59.1630 59.3374 59.4049 59.5547 59.7278 59.8880 60.2202 60.3183 60.4862 60.7176 60.7728 60.9737 61.2017 61.4220 61.5513 61.6805 62.0205 62.1271 62.2619 62.3365 62.6174 62.7573 62.9968 63.0914 63.3716 63.4504 63.7374 64.0597 64.1222 64.3637 64.4487 64.5758 65.1482 65.2005 65.3812 65.7505 65.9767 66.2135 66.3118 66.4504 66.7565 66.8888 67.0026 67.1399 67.2759 67.4487 67.8811 68.0253 68.1037 68.3924 68.5570 68.6749 68.9306 69.0931 69.1245 69.6360 69.8405 69.9856 70.0279 70.3448 70.4342 70.6635 70.9958 71.1755 71.2651 71.4928 71.8156 71.9098 72.1035 72.2490 72.3494 72.5736 72.7454 72.8836 72.8982 73.2244 73.3684 73.5051 73.5381 73.8677 74.0147 74.2309 74.6114 74.8740 74.9794 75.1508 75.2191 75.3064 75.5645 75.8643 75.9806 76.0877 76.2922 76.4760 76.6651 76.7023 76.9182 77.0087 77.0402 77.1665 77.3744 77.4785 77.7068 77.8000 77.9736 78.1604 78.2974 78.3383 78.4198 78.5360 78.7920 78.9627 79.1118 79.1321 79.2002 79.2516 79.3838 79.4634 79.5381 79.6140 79.8315 79.9039 79.9171 80.3069 80.4404 80.4992 80.6245 80.7482 80.8454 80.9275 80.9384 81.2171 81.4147 81.6116 81.6910 81.8195 81.9109 82.0182 82.1961 82.4929 82.5183 82.5836 82.7326 82.8513 83.1916 83.2690 83.3530 83.4496 83.4624 83.7440 83.7782 83.8220 84.0243 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