Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O N N N N N N N 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 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.7012,.0625,.2018;1.811,-1.6849,-1.1639;-4.0871,-.437,2.3246;-2.7928,-.9549,.5129;-.7786,-1.9135,.1769;1.3439,.9578,-2.4349;2.6182,-.9979,-.3221;3.3387,.768,-3.188;1.3351,1.3507,-3.7007;2.5256,1.2327,-4.1354;-5.9905,.6509,.5187;-6.9111,-.3786,1.1631;-5.8243,1.8893,1.3909;-6.5298,1.0463,-.8504;-3.8975,-.4358,1.1359;-1.6863,-1.5709,1.0774;.3397,-2.5112,.5691;3.0202,.1125,-.8;3.8991,.952,.0336;1.3221,-2.8465,-.5193;-1.5249,-1.822,2.4436;2.593,.591,-2.1271;.6008,-2.7992,1.8965;-.3585,-2.4458,2.8364;3.9465,.7532,1.4156;4.6878,1.9511,-.5334;4.7636,1.5379,2.2075;5.5082,2.7325,.2666;5.5477,2.5321,1.6364;.145,.9546,-1.6321;-6.9775,-1.2799,.5521;-7.9158,.0377,1.2423;-6.5872,-.6582,2.1627;-5.4818,1.6477,2.394;-5.1217,2.5926,.9417;-6.785,2.3978,1.4787;-7.5128,1.5044,-.7453;-6.6335,.1782,-1.5023;-5.8761,1.7673,-1.3424;-2.7584,-.9058,-.4939;2.1516,-3.4401,-.1262;.8306,-3.4168,-1.3081;-2.2788,-1.5407,3.1595;1.527,-3.2751,2.1869;-.1961,-2.6544,3.8857;3.3305,-.0136,1.8653;4.6844,2.1068,-1.6035;4.7851,1.3778,3.2774;6.1202,3.4995,-.1888;6.1846,3.1468,2.2586;-.2547,-.053,-1.5412;.3657,1.3372,-.6376;-.5803,1.6046,-2.1122; 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 1723 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1252 ENuc 2837.5037917384 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 7.507e-06 Time for diagonalization 0.545 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.824 sec 8 8 8 7 7 7 7 7 7 7 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 1 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.7012,.0625,.2018;1.811,-1.6849,-1.1639;-4.0871,-.437,2.3246;-2.7928,-.9549,.5129;-.7786,-1.9135,.1769;1.3439,.9578,-2.4349;2.6182,-.9979,-.3221;3.3387,.768,-3.188;1.3351,1.3507,-3.7007;2.5256,1.2327,-4.1354;-5.9905,.6509,.5187;-6.9111,-.3786,1.1631;-5.8243,1.8893,1.3909;-6.5298,1.0463,-.8504;-3.8975,-.4358,1.1359;-1.6863,-1.5709,1.0774;.3397,-2.5112,.5691;3.0202,.1125,-.8;3.8991,.952,.0336;1.3221,-2.8465,-.5193;-1.5249,-1.822,2.4436;2.593,.591,-2.1271;.6008,-2.7992,1.8965;-.3585,-2.4458,2.8364;3.9465,.7532,1.4156;4.6878,1.9511,-.5334;4.7636,1.5379,2.2075;5.5082,2.7325,.2666;5.5477,2.5321,1.6364;.145,.9546,-1.6321;-6.9775,-1.2799,.5521;-7.9158,.0377,1.2423;-6.5872,-.6582,2.1627;-5.4818,1.6477,2.394;-5.1217,2.5926,.9417;-6.785,2.3978,1.4787;-7.5128,1.5044,-.7453;-6.6335,.1782,-1.5023;-5.8761,1.7673,-1.3424;-2.7584,-.9058,-.4939;2.1516,-3.4401,-.1262;.8306,-3.4168,-1.3081;-2.2788,-1.5407,3.1595;1.527,-3.2751,2.1869;-.1961,-2.6544,3.8857;3.3305,-.0136,1.8653;4.6844,2.1068,-1.6035;4.7851,1.3778,3.2774;6.1202,3.4995,-.1888;6.1846,3.1468,2.2586;-.2547,-.053,-1.5412;.3657,1.3372,-.6376;-.5803,1.6046,-2.1122; 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 4 386.2590999999997 AuxInfo=1/0/N:12,13,14,30,29,27,28,24,25,26,23,21,20,19,17,16,18,22,15,11,5,4,8,7,10,9,6,3,2,1/E:(1,2,3)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,23.2,24.2,25.2,26.2,28.1/rA:53nOOO1NN2NN2N2N2N2CCCCC3C3C3C3C3CC3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;;s6;s8s9;s1;s11;s11;s11;s1s3s4;s4s5;s5;s7;s18;s2s17;s16;s6s8s18;s17;s21s23;s19;s19;s25;s26;s27s28;s6;s12;s12;s12;s13;s13;s13;s14;s14;s14;s4;s20;s20;s21;s23;s24;s25;s26;s27;s28;s29;s30;s30;s30;/rC:-4.7012,.0625,.2018;1.811,-1.6849,-1.1639;-4.0871,-.437,2.3246;-2.7928,-.9549,.5129;-.7786,-1.9135,.1769;1.3439,.9578,-2.4349;2.6182,-.9979,-.3221;3.3387,.768,-3.188;1.3351,1.3507,-3.7007;2.5256,1.2327,-4.1354;-5.9905,.6509,.5187;-6.9111,-.3786,1.1631;-5.8243,1.8893,1.3909;-6.5298,1.0463,-.8504;-3.8975,-.4358,1.1359;-1.6863,-1.5709,1.0774;.3397,-2.5112,.5691;3.0202,.1125,-.8;3.8991,.952,.0336;1.3221,-2.8465,-.5193;-1.5249,-1.822,2.4436;2.593,.591,-2.1271;.6008,-2.7992,1.8965;-.3585,-2.4458,2.8364;3.9465,.7532,1.4156;4.6878,1.9511,-.5334;4.7636,1.5379,2.2075;5.5082,2.7325,.2666;5.5477,2.5321,1.6364;.145,.9546,-1.6321;-6.9775,-1.2799,.5521;-7.9158,.0377,1.2423;-6.5872,-.6582,2.1627;-5.4818,1.6477,2.394;-5.1217,2.5926,.9417;-6.785,2.3978,1.4787;-7.5128,1.5044,-.7453;-6.6335,.1782,-1.5023;-5.8761,1.7673,-1.3424;-2.7584,-.9058,-.4939;2.1516,-3.4401,-.1262;.8306,-3.4168,-1.3081;-2.2788,-1.5407,3.1595;1.527,-3.2751,2.1869;-.1961,-2.6544,3.8857;3.3305,-.0136,1.8653;4.6844,2.1068,-1.6035;4.7851,1.3778,3.2774;6.1202,3.4995,-.1888;6.1846,3.1468,2.2586;-.2547,-.053,-1.5412;.3657,1.3372,-.6376;-.5803,1.6046,-2.1122; 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14.3451 14.3975 14.5523 14.5652 14.6774 14.7167 14.7531 14.8377 14.9236 15.0946 15.1823 15.2027 15.2604 15.2996 15.4344 15.6716 15.7196 15.8462 15.9042 15.9858 16.0510 16.1290 16.2643 16.3028 16.4306 16.5084 16.6305 16.8304 17.0776 17.2250 17.3357 17.4189 17.4774 17.5879 17.7294 17.8168 18.0363 18.1468 18.2276 18.3102 18.4457 18.6191 18.6897 18.8773 19.1425 19.2949 19.3884 19.5240 19.7580 19.8516 19.9074 19.9990 20.1237 20.2283 20.3050 20.3612 20.5058 20.6731 20.7834 20.8196 20.9297 21.0495 21.0732 21.1442 21.3877 21.4442 21.4916 21.6466 21.7725 21.8303 21.9517 22.0537 22.1980 22.3176 22.3821 22.4873 22.6047 22.8633 23.0590 23.0869 23.2190 23.3239 23.3401 23.4188 23.5634 23.6931 23.7711 23.8775 23.9549 24.1098 24.3016 24.3945 24.4712 24.8671 25.0041 25.0474 25.1112 25.1669 25.3373 25.4510 25.6001 25.6526 25.7529 25.9548 26.3053 26.4801 26.5382 26.8117 26.9451 27.0366 27.1926 27.2993 27.4288 27.4878 27.7219 27.7497 28.0148 28.0620 28.1712 28.3456 28.5246 28.5465 28.5678 28.8050 28.8939 28.9426 29.0871 29.2034 29.2822 29.3526 29.4848 29.6112 29.6632 29.8959 30.0166 30.1994 30.4515 30.5598 30.6108 30.8223 30.9100 30.9465 31.0407 31.1483 31.2754 31.3807 31.6975 31.7068 31.9648 32.0092 32.2622 32.2837 32.5207 32.6203 32.8495 32.8977 33.0244 33.0687 33.1464 33.2756 33.4382 33.5213 33.6069 33.7133 33.9906 34.0645 34.1356 34.3058 34.3682 34.5169 34.5256 34.7014 34.7857 35.1513 35.2794 35.3449 35.4135 35.5929 35.6487 36.0411 36.1746 36.4086 36.4796 36.6333 36.7835 36.9026 36.9599 37.1457 37.2359 37.4129 37.5467 37.6878 37.7741 37.8369 37.9629 38.2607 38.3134 38.4265 38.5744 38.6873 38.7057 38.8808 39.0174 39.0544 39.1601 39.3889 39.5916 39.6968 39.8385 39.8820 39.9815 40.0886 40.1285 40.1928 40.3407 40.6016 40.8497 40.9227 41.1024 41.2217 41.2530 41.4014 41.6260 41.7997 41.9700 41.9970 42.0700 42.1723 42.2444 42.3744 42.4750 42.6671 42.7767 42.7930 42.9074 43.0437 43.0830 43.3199 43.4172 43.4852 43.6775 43.7919 43.8926 43.9753 44.0778 44.2013 44.2545 44.4735 44.6123 44.6789 44.8318 44.9388 45.2234 45.3518 45.5019 45.5337 45.6428 45.7242 45.8966 46.0658 46.1529 46.2528 46.3253 46.5374 46.6581 46.7828 46.9086 46.9913 47.1387 47.3152 47.3749 47.4704 47.6641 47.8572 48.0700 48.1556 48.3485 48.5015 48.6557 48.6903 48.9638 49.0667 49.2561 49.4113 49.5367 49.8379 49.8565 50.0235 50.0657 50.1852 50.3238 50.6484 50.7951 50.9965 51.2011 51.3827 51.7111 51.7885 51.9007 52.0442 52.2010 52.2626 52.5558 53.0414 53.4435 53.7437 54.1147 54.2558 54.4218 54.5031 54.7518 55.2467 55.2991 55.6419 55.9487 56.1947 56.5545 56.6446 56.8404 57.0104 57.0856 57.2708 57.4885 57.5392 57.6545 57.7594 57.8476 57.8848 58.0925 58.3967 58.6164 58.6576 59.1246 59.1568 59.2743 59.5777 59.6394 59.7728 59.9968 60.2546 60.3564 60.9996 61.0775 61.2795 61.5925 61.6522 62.0987 62.2923 62.3345 62.5898 62.6397 63.1133 63.2727 63.3336 63.6565 63.9076 64.2649 64.3585 64.7042 64.9115 64.9911 65.1159 65.4049 65.5289 65.8183 66.1498 66.5139 66.6754 66.7411 66.8196 67.0369 67.4855 67.5818 67.7644 67.9190 68.0565 68.2542 68.4116 68.5426 68.6806 69.0222 69.1446 69.3006 69.6315 69.9639 70.1526 70.3093 70.5828 70.7172 70.8801 71.0824 71.2293 71.4495 71.6852 71.8095 72.1980 72.4513 72.7006 72.8106 72.9303 73.4234 73.6246 73.8539 74.2642 74.4001 74.4406 74.7013 75.1405 75.2702 75.3811 75.5329 75.6326 75.6943 75.8518 75.8932 76.0790 76.2675 76.3237 76.6537 76.8708 76.9143 77.2024 77.2560 77.3747 77.5279 77.7048 77.8045 77.9151 77.9887 78.0866 78.3633 78.7572 78.8250 78.9958 79.0774 79.1798 79.2354 79.3368 79.4322 79.6476 79.6949 79.7470 79.8997 80.0302 80.3086 80.4581 80.6267 80.6727 80.8913 80.9651 81.1641 81.2628 81.3384 81.6288 81.7481 81.7820 81.9868 82.1561 82.3361 82.3933 82.4737 82.7080 82.8268 83.0818 83.1289 83.2825 83.3539 83.4875 83.5380 83.8515 83.9257 84.0250 84.2187 84.3291 84.4016 84.4884 84.5780 84.7098 84.7497 84.7912 84.9512 85.0969 85.2416 85.4427 85.5043 85.6313 85.7910 85.8299 86.0184 86.0875 86.2423 86.3259 86.4345 86.5169 86.5338 86.7247 86.8908 87.2605 87.2981 87.5704 87.6795 87.7819 87.8253 87.8978 88.0510 88.1590 88.2266 88.4198 88.5224 88.6066 88.7558 88.7956 88.8985 89.0453 89.0987 89.3112 89.3598 89.4389 89.6022 89.7025 89.8313 90.0130 90.0247 90.1918 90.4361 90.4718 90.8890 91.0986 91.1623 91.2784 91.3958 91.5105 91.5932 91.7295 91.7703 91.8455 92.1175 92.1506 92.3608 92.4254 92.4808 92.6793 92.7501 92.8269 92.8950 93.1101 93.1661 93.2195 93.3564 93.5050 93.6577 93.7546 93.8541 93.9814 94.0405 94.3487 94.5160 94.5858 94.6823 94.7686 94.8373 94.9977 95.0812 95.2180 95.5183 95.6209 95.6841 95.8118 95.9672 96.0131 96.1876 96.3541 96.5260 96.5831 96.8789 96.9713 97.1762 97.2460 97.3128 97.3840 97.4284 97.6249 97.7007 97.8718 97.9673 98.2413 98.3187 98.4427 98.5032 98.6111 98.7124 98.7387 99.0162 99.0989 99.2640 99.2659 99.6540 99.7098 99.9101 100.0526 100.1998 100.3951 100.6225 100.7735 100.8834 101.1484 101.2968 101.3723 101.5115 101.7282 101.9129 102.2438 102.2990 102.4742 102.5708 102.8009 102.9900 103.0530 103.1279 103.2040 103.5136 103.6580 103.7669 103.8458 103.9405 104.0676 104.1369 104.5307 104.5773 104.6342 104.8342 104.9408 105.0988 105.2092 105.3129 105.4706 105.5917 105.6834 105.8270 105.9329 106.0509 106.2709 106.3849 106.5016 106.6361 106.7566 106.9918 107.0221 107.2780 107.3351 107.3777 107.4139 107.5930 107.8113 108.0023 108.1556 108.3065 108.4343 108.6010 108.9052 108.9953 109.0352 109.1794 109.2787 109.3709 109.5840 109.7717 110.0723 110.1500 110.2252 110.2919 110.6250 110.7370 110.8168 110.9497 111.0294 111.1545 111.3650 111.6813 111.7168 111.9041 111.9731 112.1108 112.1873 112.4687 112.5922 112.8123 112.8817 113.1238 113.3576 113.5537 113.8872 113.9991 114.0259 114.1398 114.2728 114.3399 114.6319 114.6790 114.7612 114.9642 114.9766 115.1050 115.3714 115.4896 115.5113 115.6098 115.6472 115.7504 115.8656 115.9675 116.1965 116.4073 116.4827 116.5689 116.6328 116.7920 117.0528 117.2302 117.3969 117.4227 117.5035 117.6260 117.6984 117.8439 117.8833 118.3926 118.4301 118.5191 118.6190 118.8754 118.9803 119.0887 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