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 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 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 3 3 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 4 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3393,2.2269,-.6158;1.8028,.5479,-.4628;-1.8531,-2.8092,1.3584;-2.4089,2.6708,-2.3943;3.5747,2.6118,1.1177;3.9332,2.8668,-.3126;2.4623,2.7995,.092;3.8297,1.2611,1.7479;3.7088,3.7172,2.1436;4.4321,4.2296,-.7429;4.554,1.7754,-1.1552;1.5615,1.7178,-.3379;-.6436,1.2974,-1.0412;-1.2972,.5856,.1192;-1.6276,2.0806,-1.7938;-1.26,-.7973,.1809;-1.9262,1.3183,1.1196;-1.8846,-1.454,1.2355;-2.5223,.6545,2.1773;-2.5143,-.7316,2.2362;-2.1191,-3.6021,.279;-3.0281,-3.244,-.7093;-1.4757,-4.831,.2307;-3.2773,-4.1225,-1.7527;-1.7434,-5.7024,-.8128;-2.6393,-5.3522,-1.8124;1.9649,3.7621,.136;3.726,.4204,1.071;4.841,1.2397,2.1588;3.1375,1.0962,2.5752;3.057,3.5184,2.9959;4.733,3.7696,2.5183;3.4465,4.7017,1.7616;5.5042,4.3214,-.5582;4.2703,4.3672,-1.8131;3.9376,5.0554,-.2355;4.3524,1.9564,-2.2125;5.6377,1.7895,-1.024;4.2033,.7748,-.9271;-.2104,.5612,-1.726;-.7422,-1.3636,-.5833;-1.957,2.3992,1.07;-3.0148,1.2179,2.9583;-2.9908,-1.2564,3.0536;-3.5446,-2.2939,-.6688;-.7743,-5.0967,1.0107;-3.9856,-3.8404,-2.5205;-1.2409,-6.66,-.8456;-2.8413,-6.0329,-2.628; 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 1527 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 186 Dim 1128 ENuc 2210.8827182924 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 7.000e-06 Time for diagonalization 0.424 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.411 sec Total time needed 0.849 sec 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3393,2.2269,-.6158;1.8028,.5479,-.4628;-1.8531,-2.8092,1.3584;-2.4089,2.6708,-2.3943;3.5747,2.6118,1.1177;3.9332,2.8668,-.3126;2.4623,2.7995,.092;3.8297,1.2611,1.7479;3.7088,3.7172,2.1436;4.4321,4.2296,-.7429;4.554,1.7754,-1.1552;1.5615,1.7178,-.3379;-.6436,1.2974,-1.0412;-1.2972,.5856,.1192;-1.6276,2.0806,-1.7938;-1.26,-.7973,.1809;-1.9262,1.3183,1.1196;-1.8846,-1.454,1.2355;-2.5223,.6545,2.1773;-2.5143,-.7316,2.2362;-2.1191,-3.6021,.279;-3.0281,-3.244,-.7093;-1.4757,-4.831,.2307;-3.2773,-4.1225,-1.7527;-1.7434,-5.7024,-.8128;-2.6393,-5.3522,-1.8124;1.9649,3.7621,.136;3.726,.4204,1.071;4.841,1.2397,2.1588;3.1375,1.0962,2.5752;3.057,3.5184,2.9959;4.733,3.7696,2.5183;3.4465,4.7017,1.7616;5.5042,4.3214,-.5582;4.2703,4.3672,-1.8131;3.9376,5.0554,-.2355;4.3524,1.9564,-2.2125;5.6377,1.7895,-1.024;4.2033,.7748,-.9271;-.2103,.5612,-1.726;-.7422,-1.3636,-.5833;-1.957,2.3992,1.07;-3.0148,1.2179,2.9583;-2.9908,-1.2564,3.0536;-3.5446,-2.2939,-.6688;-.7743,-5.0967,1.0107;-3.9856,-3.8404,-2.5205;-1.2409,-6.66,-.8456;-2.8413,-6.0329,-2.628; 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 4 326.24029999999976 AuxInfo=1/0/N:8,9,10,11,26,24,25,19,17,22,23,20,16,15,14,21,18,13,7,12,5,6,4,2,3,1/E:(1,2,3,4)(6,7)(10,11)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,20.3,23.1,24.1/rA:49nOO1ON1CCCCCCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s6;s1s2s7;s1;s13;s4s13;s14;s14;s3s16;s17;s18s19;s3;s21;s21;s22;s23;s24s25;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s16;s17;s19;s20;s22;s23;s24;s25;s26;/rC:.3393,2.2269,-.6158;1.8028,.5479,-.4628;-1.8531,-2.8092,1.3584;-2.4089,2.6708,-2.3943;3.5747,2.6118,1.1177;3.9332,2.8668,-.3126;2.4623,2.7995,.092;3.8297,1.2611,1.7479;3.7088,3.7172,2.1436;4.4321,4.2296,-.7429;4.554,1.7754,-1.1552;1.5615,1.7178,-.3379;-.6436,1.2974,-1.0412;-1.2972,.5856,.1192;-1.6276,2.0806,-1.7938;-1.26,-.7973,.1809;-1.9262,1.3183,1.1196;-1.8846,-1.454,1.2355;-2.5223,.6545,2.1773;-2.5143,-.7316,2.2362;-2.1191,-3.6021,.279;-3.0281,-3.244,-.7093;-1.4757,-4.831,.2307;-3.2773,-4.1225,-1.7527;-1.7434,-5.7024,-.8128;-2.6393,-5.3522,-1.8124;1.9649,3.7621,.136;3.726,.4204,1.071;4.841,1.2397,2.1588;3.1375,1.0962,2.5752;3.057,3.5184,2.9959;4.733,3.7696,2.5183;3.4465,4.7017,1.7616;5.5042,4.3214,-.5582;4.2703,4.3672,-1.8131;3.9376,5.0554,-.2355;4.3524,1.9564,-2.2125;5.6377,1.7895,-1.024;4.2033,.7748,-.9271;-.2104,.5612,-1.726;-.7422,-1.3636,-.5833;-1.957,2.3992,1.07;-3.0148,1.2179,2.9583;-2.9908,-1.2564,3.0536;-3.5446,-2.2939,-.6688;-.7743,-5.0967,1.0107;-3.9856,-3.8404,-2.5205;-1.2409,-6.66,-.8456;-2.8413,-6.0329,-2.628; 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25.3179 25.5743 25.6628 25.7782 26.0417 26.1331 26.2705 26.5730 26.7720 26.8652 26.9785 27.0637 27.3665 27.4936 27.5397 27.6384 27.7716 27.9189 28.0247 28.1466 28.4305 28.5473 28.7510 28.8281 28.9362 29.0574 29.1228 29.2448 29.4282 29.4884 29.6126 29.7337 29.8103 29.8668 30.0496 30.2511 30.3797 30.4468 30.6120 30.9057 31.0305 31.1611 31.2357 31.4763 31.6426 31.7228 31.8383 32.1148 32.2216 32.3356 32.3921 32.4572 32.7026 32.8092 32.8777 33.0658 33.3613 33.4671 33.6205 33.7407 33.8513 33.9161 34.0329 34.1962 34.3489 34.5373 34.6426 34.7824 34.8313 35.1843 35.2097 35.3148 35.3764 35.5010 35.6851 36.0202 36.0920 36.3356 36.4506 36.5972 36.7797 36.9198 36.9618 37.0708 37.2425 37.3680 37.4751 37.5495 37.6067 37.6848 37.7708 37.9757 38.0505 38.1398 38.2781 38.3146 38.4731 38.5474 38.6460 38.7292 38.8744 38.9809 39.0145 39.1576 39.2708 39.5173 39.5886 39.7279 40.0367 40.1722 40.2925 40.4787 40.5896 40.6782 40.8784 40.9980 41.1035 41.3454 41.5684 41.7006 41.8575 41.9601 42.1312 42.2304 42.2325 42.3906 42.4617 42.7141 43.0661 43.1629 43.2456 43.3190 43.5479 43.6274 43.6532 43.8200 43.9289 43.9862 44.0732 44.1784 44.3196 44.5391 44.6158 44.7449 44.8569 45.0114 45.1448 45.4217 45.4746 45.5946 45.6405 45.7766 45.8969 45.9538 46.1901 46.2954 46.4940 46.5537 46.6625 46.7031 47.1580 47.2593 47.3069 47.6930 47.7205 48.0072 48.1011 48.2117 48.3171 48.4046 48.7201 48.9822 49.0915 49.1933 49.2587 49.3803 49.5393 49.9291 50.1043 50.5178 50.5701 50.7127 50.8664 51.2136 51.3421 52.0272 52.0640 52.2250 52.6512 52.7550 52.9268 53.1625 53.3220 53.3920 53.6041 53.7768 54.3406 54.5421 54.7994 54.9856 55.2279 55.3598 55.8064 55.9585 56.2554 56.5098 56.7085 56.7588 56.8550 57.0378 57.2492 57.5310 57.8606 58.0937 58.2242 58.6246 58.9160 58.9996 59.3549 59.4735 59.8350 60.0662 60.2163 60.3500 60.9430 61.0053 61.2639 61.5175 62.2041 62.3786 62.6979 62.8888 63.3302 63.4803 63.6636 64.1208 64.1681 64.3635 64.4486 64.7104 65.1232 65.1335 65.3102 65.4209 65.5652 65.7431 65.8689 66.2219 66.3176 66.5180 67.0650 67.1560 67.2114 67.5311 67.6519 67.9429 68.0958 68.4567 68.8502 68.9661 69.1215 69.3771 69.7138 69.9833 70.7902 71.0765 71.5025 71.5777 71.7727 71.8791 71.9685 72.0884 72.2700 72.4951 72.7315 72.9716 73.3139 73.6101 73.8038 73.9454 74.1746 74.4227 74.5453 74.6182 74.8463 75.1274 75.3482 75.4659 75.7529 75.8914 76.0765 76.1458 76.3408 76.4738 76.6810 76.7425 76.9918 77.2044 77.3558 77.5034 77.5573 77.6545 77.8523 77.9212 78.0346 78.2860 78.5314 78.7098 78.8093 78.8798 78.9425 79.0251 79.2154 79.3778 79.5388 79.5729 79.6343 79.7774 79.9305 79.9704 80.2577 80.2852 80.5922 80.7591 80.9751 81.1149 81.3396 81.4362 81.6025 81.6870 81.7113 81.8642 81.9676 82.1466 82.3359 82.3945 82.4694 82.5838 82.8016 83.1686 83.2551 83.4834 83.5057 83.7544 83.8175 83.8842 84.1562 84.3386 84.4247 84.4673 84.6454 84.6911 84.8470 84.9369 85.1942 85.2519 85.3493 85.3813 85.4703 85.6317 85.7892 85.8204 85.8636 86.0593 86.1555 86.2104 86.4262 86.5839 86.6693 86.8243 86.9023 87.0872 87.2010 87.4186 87.5256 87.6853 87.8640 87.9065 88.0578 88.2666 88.4089 88.5501 88.6425 88.7522 88.8573 88.9991 89.2139 89.2893 89.3351 89.4449 89.4820 89.6587 89.7676 89.8841 90.1734 90.2778 90.3737 90.5344 90.6241 90.8849 91.0856 91.4441 91.5799 91.7034 91.8773 91.9418 91.9734 92.1997 92.2268 92.3280 92.4330 92.5241 92.5467 92.5871 92.7953 92.9121 93.0311 93.1538 93.2334 93.3327 93.3786 93.4523 93.5189 93.5970 93.7950 94.0240 94.0776 94.1539 94.3165 94.4529 94.7321 94.8346 95.0282 95.1072 95.1775 95.3176 95.6080 95.8925 96.0172 96.0973 96.1817 96.2617 96.4946 96.6686 96.7408 96.8138 96.8444 97.0287 97.0789 97.1538 97.2671 97.4187 97.6624 97.7398 97.8614 98.0975 98.1942 98.3307 98.5331 98.6357 98.6865 98.7377 98.9580 99.1105 99.2396 99.3571 99.5715 99.6763 99.7789 99.9319 100.0293 100.4856 100.5621 100.6081 100.8955 101.2515 101.3724 101.5920 101.8384 101.9531 102.1037 102.3403 102.5304 102.6223 102.7753 102.9357 103.1250 103.5185 103.7002 104.1370 104.2856 104.4148 104.5462 104.6388 104.8271 104.9521 105.1450 105.3333 105.4304 105.5053 105.5971 105.7166 105.8417 105.9306 106.1781 106.3021 106.3295 106.4719 106.5296 106.6856 106.8826 107.0213 107.0953 107.2718 107.3950 107.5018 107.6329 107.8875 107.9822 108.2461 108.4155 108.5411 108.7382 108.8140 108.9701 109.3399 109.4660 109.7349 109.7944 110.1463 110.3391 110.4335 110.5358 110.5494 110.8682 111.0232 111.0471 111.3010 111.3954 111.5342 111.7619 111.8938 112.3038 112.3826 112.4348 112.7684 112.9145 113.1726 113.2485 113.4052 113.5861 113.6688 113.7472 113.9517 114.1724 114.2796 114.3407 114.6981 114.7193 114.7832 114.9199 115.2856 115.3388 115.4191 115.4865 115.5610 115.6651 115.8433 115.8837 116.2896 116.4062 116.4532 116.5099 116.7532 117.0892 117.1535 117.3050 117.3553 117.4058 117.6178 117.8288 117.9281 118.1528 118.2523 118.3612 118.4578 118.5147 118.6184 118.7024 118.8252 119.0391 119.0877 119.2219 119.4227 119.4646 119.8554 119.9828 120.0413 120.2261 120.3530 120.5036 120.6767 120.8520 120.9729 121.0599 121.2231 121.5812 121.8251 122.0062 122.1562 122.2002 122.3692 122.4588 122.7401 122.8994 123.0477 123.8491 124.1746 124.3751 124.5068 124.6467 124.9559 125.6143 125.7391 125.9740 126.3440 126.4374 126.7436 126.9311 127.0489 127.2988 127.5623 127.7279 127.8562 128.1318 128.3629 128.8795 129.0545 129.1224 129.2937 129.3284 129.6580 129.8306 129.8629 129.9270 129.9759 130.0540 130.3191 130.5199 130.6430 130.8864 131.1801 131.2634 131.4254 131.8049 131.9382 132.2636 132.6431 132.7088 132.7467 132.7837 133.0333 133.3924 133.6019 133.7335 133.8282 134.1392 134.2753 134.4950 134.8351 134.8562 135.0271 135.5832 135.7072 135.8176 136.2445 136.3345 137.0592 137.2970 137.7738 137.9392 138.2259 138.3344 138.4315 138.5975 138.8559 139.0904 139.2104 139.4686 140.4093 140.9616 141.2015 141.3411 141.4968 141.8844 142.3280 142.7298 142.8738 143.4351 143.9334 144.0620 144.1399 144.1966 144.2438 144.3351 144.3839 144.9762 145.1181 145.3590 145.4694 145.4913 145.8436 145.9819 146.0054 146.1758 146.3460 146.8073 147.1805 147.4501 147.6310 147.7071 147.9488 148.1209 148.3451 148.5508 148.8484 148.8813 149.0064 149.3967 149.7609 149.8190 149.9540 150.2010 150.4020 150.5463 150.9155 151.1788 152.0690 152.2057 152.4262 152.6516 152.6647 153.1908 153.5347 153.9606 154.1862 154.4859 154.6966 154.8078 155.6243 155.7292 155.8104 156.0121 156.5702 156.8075 156.9765 157.1568 157.1923 157.2075 157.9233 158.0923 158.8014 159.0473 159.3101 159.6748 159.7090 160.0990 160.5830 160.7767 161.2695 161.7868 162.4824 162.7278 162.9493 163.3116 163.6037 164.2301 165.6132 166.9562 167.9385 169.3513 170.4252 171.5291 172.7199 172.8792 173.2472 174.5396 176.3653 177.8774 178.7812 179.7111 180.7544 182.5609 185.2191 186.5803 186.9975 187.5250 189.3265 189.6779 192.2568 192.8050 193.6032 195.5737 197.0651 199.5584 202.1620 205.0360 206.5075 207.0164 618.0398 620.8041 625.7236 625.9484 630.6945 631.7293 632.5427 634.0991 634.2514 635.2230 635.9656 636.7981 636.8282 637.6221 641.1131 643.7860 646.0335 647.5795 649.7105 652.8045 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