Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl F F F F F O O N N N N 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 1 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.4256,-4.0189,.9851;4.7551,-.152,-1.1182;3.4272,1.5722,-1.0242;3.7017,1.6725,1.6723;5.5944,1.67,.643;4.9118,-.1103,1.6533;2.0701,-.7422,-1.3469;-7.0974,-.6319,-.1169;-3.0006,-.275,-.1059;-4.2602,-.7042,-.0145;-4.2107,1.4451,-.6263;-6.9566,1.5587,-.7024;-1.9381,-1.1768,.1227;.2295,-2.058,-.4808;-.8318,-1.1866,-.7073;1.4159,-1.9852,-1.4102;-2.978,1.0353,-.4631;-2.0281,-2.071,1.1809;.1386,-2.9248,.6031;2.6554,-.4703,-.1101;-1.7799,1.8611,-.6219;-.987,-2.9458,1.4165;3.8251,.4664,-.3617;-4.9556,.3552,-.3377;-1.6985,2.7219,-1.7121;-.7371,1.8221,.3015;4.5281,.9371,.9249;-.5709,3.5052,-1.8974;.3852,2.61,.1143;.4764,3.4431,-.9914;-6.4473,.3541,-.3688;-.7782,-.5116,-1.5521;2.1139,-2.8056,-1.2177;1.0752,-2.0863,-2.4418;-2.9092,-2.0859,1.8069;1.944,-.0059,.5836;3.0378,-1.3778,.3744;-1.0429,-3.6428,2.2406;-2.5186,2.7659,-2.4162;-.8047,1.1844,1.1735;-.5091,4.1621,-2.7543;1.1906,2.5792,.835;1.3605,4.0476,-1.1408;-6.3545,2.3432,-.8792;-7.9524,1.6793,-.741; 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 1675 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 234 Dim 1168 ENuc 3353.9357272757 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 4.936e-06 Time for diagonalization 0.482 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.232 sec Total time needed 0.719 sec 17 9 9 9 9 9 8 8 7 7 7 7 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 1 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.4256,-4.0189,.9851;4.7551,-.152,-1.1182;3.4272,1.5722,-1.0242;3.7017,1.6725,1.6723;5.5944,1.67,.643;4.9118,-.1103,1.6533;2.0701,-.7422,-1.3469;-7.0974,-.6319,-.1169;-3.0006,-.275,-.1059;-4.2602,-.7042,-.0145;-4.2107,1.4451,-.6263;-6.9566,1.5587,-.7024;-1.9381,-1.1768,.1227;.2295,-2.058,-.4808;-.8318,-1.1866,-.7073;1.4159,-1.9852,-1.4102;-2.978,1.0353,-.4631;-2.0281,-2.071,1.1809;.1386,-2.9248,.6031;2.6554,-.4703,-.1101;-1.7799,1.8611,-.6219;-.987,-2.9458,1.4165;3.8251,.4664,-.3617;-4.9556,.3552,-.3377;-1.6985,2.7219,-1.7121;-.7371,1.8221,.3015;4.5281,.9371,.9249;-.5709,3.5052,-1.8974;.3852,2.61,.1143;.4764,3.4431,-.9914;-6.4473,.3541,-.3688;-.7782,-.5116,-1.5521;2.1139,-2.8056,-1.2177;1.0752,-2.0863,-2.4418;-2.9092,-2.0859,1.8069;1.944,-.0059,.5836;3.0378,-1.3778,.3744;-1.0429,-3.6428,2.2406;-2.5186,2.7659,-2.4162;-.8047,1.1844,1.1735;-.5091,4.1621,-2.7543;1.1906,2.5792,.835;1.3605,4.0476,-1.1408;-6.3545,2.3432,-.8792;-7.9524,1.6793,-.741; 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 4 446.67391599999974 AuxInfo=1/0/N:30,28,29,25,26,18,22,15,16,20,21,14,13,19,31,24,17,23,27,1,2,3,4,5,6,12,11,10,9,8,7/E:(2,3)(4,5)(21,22)(23,24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,27.2,28.2,30.1/rA:45nClFFFFFOO1NN2N2NC3C3C3CC3C3C3CC3C3CC3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;;;s9;;s13s14;s7s14;s9s11;s13;s1s14;s7;s17;s18s19;s2s3s20;s10s11;s21;s21;s4s5s6s23;s25;s26;s28s29;s8s12s24;s15;s16;s16;s18;s20;s20;s22;s25;s26;s28;s29;s30;s12;s12;/rC:1.4256,-4.0189,.9851;4.7551,-.152,-1.1182;3.4272,1.5722,-1.0242;3.7017,1.6725,1.6723;5.5944,1.67,.643;4.9118,-.1103,1.6533;2.0701,-.7422,-1.3469;-7.0974,-.6319,-.1169;-3.0006,-.275,-.1059;-4.2602,-.7042,-.0145;-4.2107,1.4451,-.6263;-6.9566,1.5587,-.7024;-1.9381,-1.1768,.1227;.2295,-2.058,-.4808;-.8318,-1.1866,-.7073;1.4159,-1.9852,-1.4102;-2.978,1.0353,-.4631;-2.0281,-2.071,1.1809;.1386,-2.9248,.6031;2.6554,-.4703,-.1101;-1.7799,1.8611,-.6219;-.987,-2.9458,1.4165;3.8251,.4664,-.3617;-4.9556,.3552,-.3377;-1.6985,2.7219,-1.7121;-.7371,1.8221,.3015;4.5281,.9371,.9249;-.5709,3.5052,-1.8974;.3852,2.61,.1143;.4764,3.4431,-.9914;-6.4473,.3541,-.3688;-.7782,-.5116,-1.5521;2.1139,-2.8056,-1.2177;1.0752,-2.0863,-2.4418;-2.9092,-2.0859,1.8069;1.944,-.0059,.5836;3.0378,-1.3778,.3744;-1.0429,-3.6428,2.2406;-2.5186,2.7659,-2.4162;-.8047,1.1844,1.1735;-.5091,4.1621,-2.7543;1.1906,2.5792,.835;1.3605,4.0476,-1.1408;-6.3545,2.3432,-.8792;-7.9524,1.6793,-.741; 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30.6067 30.7304 30.8290 31.1409 31.2624 31.4523 31.5552 31.6596 31.7508 31.8388 32.1446 32.1529 32.3754 32.5608 32.7627 32.8158 33.0139 33.1156 33.2582 33.3080 33.5160 33.6301 33.9379 34.0678 34.2436 34.3048 34.6956 34.8068 34.8589 35.0675 35.2508 35.3856 35.4951 35.5402 35.8072 35.9712 36.1166 36.2017 36.4850 36.6231 36.6686 36.7652 37.2535 37.3109 37.4861 37.5273 37.7298 37.8634 38.0264 38.1480 38.2550 38.3815 38.5969 38.7225 38.7453 39.0043 39.0352 39.2536 39.3001 39.5156 39.6034 39.8324 39.9278 40.0037 40.0460 40.2865 40.4083 40.5005 40.6693 40.9640 41.0357 41.2820 41.4451 41.6897 41.8803 41.9800 42.1095 42.3472 42.4864 42.5126 42.7857 43.0991 43.3312 43.4115 43.4540 43.6307 43.7494 43.8757 44.0814 44.1499 44.1934 44.8293 44.8928 44.9285 45.0225 45.2724 45.3437 45.5037 45.6910 45.8926 46.1878 46.2622 46.4597 46.7602 46.9788 47.2772 47.4182 47.7428 47.9164 48.0193 48.1092 48.3032 48.4671 48.6816 48.7374 48.9401 49.0089 49.2531 49.3864 49.4087 49.6320 49.8722 50.0445 50.2786 50.4041 50.7008 50.8195 51.0085 51.1645 51.2325 51.4283 51.5783 51.7992 51.9846 52.2165 52.2255 52.4167 52.5771 52.8064 53.1638 53.2320 53.4933 53.5660 53.7794 53.9241 54.0052 54.0744 54.2205 54.4644 54.8354 55.1161 55.2990 55.3650 55.5526 55.6660 55.7719 55.8481 56.1166 56.3478 56.6483 56.7676 56.8425 57.0807 57.2470 57.4290 57.5946 57.8143 58.0729 58.2186 58.4964 58.7532 58.9505 59.0884 59.2835 59.3305 59.4893 59.6535 59.7565 59.9115 60.1236 60.4817 60.7050 61.0214 61.1170 61.2912 61.4401 61.6853 61.8265 62.1746 62.3478 62.4980 62.6538 62.7153 62.9414 63.0222 63.3034 63.6300 63.7445 63.9458 64.0257 64.2780 64.6065 64.7985 64.9586 65.0506 65.1376 65.3936 65.5364 65.7972 65.9890 66.1975 66.5262 66.7007 66.8048 66.9970 67.1262 67.2395 67.3807 67.5818 67.8885 68.0514 68.2694 68.4578 68.6732 68.8345 69.1082 69.3238 69.4659 69.8079 69.9561 70.0997 70.6591 70.7109 70.8509 71.0186 71.2302 71.6555 72.0115 72.2516 72.4334 72.6673 72.9459 73.1832 73.5472 73.6877 74.0658 74.2290 74.7126 74.8902 75.0837 75.4353 75.5662 75.7799 75.8662 75.9130 76.1667 76.3345 76.6370 76.7803 76.8957 77.2015 77.2284 77.5229 77.5979 77.9105 78.0162 78.1375 78.3728 78.4849 78.6630 78.7385 79.0502 79.1893 79.2743 79.3431 79.5210 79.6470 79.8415 80.0301 80.2008 80.2951 80.3426 80.5944 80.8219 81.0448 81.3641 81.4714 81.5835 81.9724 82.1554 82.2507 82.2741 82.4343 82.4479 82.8822 82.8947 83.0620 83.1610 83.2500 83.3843 83.4625 83.6491 83.8589 83.9035 84.0993 84.1783 84.2287 84.4904 84.6024 84.6753 84.7757 84.9755 85.0145 85.1526 85.2067 85.2968 85.5557 85.6261 85.7354 85.8624 85.9505 86.0597 86.1919 86.2742 86.4271 86.5585 86.7238 86.9171 86.9365 86.9891 87.1532 87.2506 87.4318 87.5669 87.5790 87.7416 87.9266 88.1505 88.1670 88.3712 88.4235 88.4820 88.6547 88.8523 88.9468 89.1695 89.2041 89.4668 89.5100 89.7454 89.9066 89.9931 90.0955 90.2521 90.3289 90.5304 90.7273 90.9117 91.0246 91.0339 91.2131 91.3340 91.5297 91.6403 91.6705 91.9373 92.1993 92.3265 92.5565 92.6428 92.7758 92.9429 93.0346 93.0981 93.1998 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