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 O O O O O O O O O N N N 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 H H 1 1 1 1 1 1 1 1 1 2 2 2 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 4 4 4 354.1644999999998 AuxInfo=1/0/N:24,21,23,20,22,18,16,17,14,15,13,25,26,19,10,12,11,7,5,6,3,4,8,9,2,1/E:(7,8)(9,10)(19,20)(21,22)/CRV:12.3,13.3,24.1/rA:52nOOOOOOOOO1NNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s3s13;s4s13;s5s14;s6s15;s7s16s17;s1s2;s10s19;s20;s11s21;s2s22;s23;s11s12;s8s9s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s3;s4;s5;s6;s7;s24;s24;s24;s10;s10;s12;s12;s8;s11;/rC:.7394,-.1528,.2786;-1.0337,-.8304,1.5561;2.1584,.9164,2.4934;2.2097,-1.7348,-1.4988;4.5073,-.5351,2.238;4.8669,-1.0296,-1.9214;6.3074,.1469,.2418;-6.7954,1.6711,-1.685;-5.4273,3.0752,-.5759;-1.8799,-2.5828,-.6647;-3.7191,1.0439,-.1316;-5.0993,-.3533,-1.3431;2.1223,-.4245,.4713;2.7255,.7605,1.22;2.8118,-.6342,-.8652;4.2273,.5765,1.4204;4.3017,-.8559,-.6478;4.9262,.3306,.0882;-.1727,-1.1744,.4915;-.9775,-1.4372,-.7852;-1.8105,-.195,-1.0887;-2.715,.0197,.1201;-1.866,.2963,1.3653;-2.6829,.4699,2.629;-4.794,.8136,-.8242;-5.7188,2.0066,-1.0127;2.2436,-1.3275,1.0843;2.5784,1.664,.6058;2.6871,.2784,-1.4726;4.6305,1.4991,1.8616;4.43,-1.7626,-.0352;4.8036,1.2243,-.5345;.324,-2.0954,.8167;-.2631,-1.6061,-1.5905;-2.3803,-.3603,-2.0057;-1.1788,.6809,-1.2523;-3.262,-.9067,.3277;-1.2633,1.2005,1.1916;1.2026,.8523,2.4197;2.7666,-1.9808,-2.2454;4.1466,-.3715,3.1141;5.8232,-1.0813,-1.8251;6.4492,-.4413,.992;-3.3287,-.3903,2.8078;-2.0256,.578,3.4904;-3.3057,1.3642,2.5895;-1.93,-2.9282,.285;-1.5627,-3.3522,-1.236;-5.9633,-.4776,-1.8475;-4.4771,-1.152,-1.2832;-7.3885,2.4295,-1.8057;-3.5778,1.9996,.1784; 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 1560 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 202 Dim 1170 ENuc 2673.4420691348 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 1.314e-05 Time for diagonalization 0.340 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.337 sec Total time needed 0.688 sec 8 8 8 8 8 8 8 8 8 7 7 7 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 1 1 354.1644999999998 AuxInfo=1/0/N:24,21,23,20,22,18,16,17,14,15,13,25,26,19,10,12,11,7,5,6,3,4,8,9,2,1/E:(7,8)(9,10)(19,20)(21,22)/CRV:12.3,13.3,24.1/rA:52nOOOOOOOOO1NNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s3s13;s4s13;s5s14;s6s15;s7s16s17;s1s2;s10s19;s20;s11s21;s2s22;s23;s11s12;s8s9s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s3;s4;s5;s6;s7;s24;s24;s24;s10;s10;s12;s12;s8;s11;/rC:.7394,-.1528,.2786;-1.0337,-.8304,1.5561;2.1584,.9164,2.4934;2.2097,-1.7348,-1.4988;4.5073,-.5351,2.238;4.8669,-1.0296,-1.9214;6.3074,.1469,.2418;-6.7954,1.6711,-1.685;-5.4273,3.0752,-.5759;-1.8799,-2.5828,-.6647;-3.7191,1.0439,-.1316;-5.0993,-.3533,-1.3431;2.1223,-.4245,.4713;2.7255,.7605,1.22;2.8118,-.6342,-.8652;4.2273,.5765,1.4204;4.3017,-.8559,-.6478;4.9262,.3306,.0882;-.1727,-1.1744,.4915;-.9775,-1.4372,-.7852;-1.8105,-.195,-1.0887;-2.715,.0197,.1201;-1.866,.2963,1.3653;-2.6829,.4699,2.629;-4.794,.8136,-.8242;-5.7188,2.0066,-1.0127;2.2436,-1.3275,1.0843;2.5784,1.664,.6058;2.6871,.2784,-1.4726;4.6305,1.4991,1.8616;4.43,-1.7626,-.0352;4.8036,1.2243,-.5345;.324,-2.0954,.8167;-.2631,-1.6061,-1.5905;-2.3803,-.3603,-2.0057;-1.1788,.6809,-1.2523;-3.262,-.9067,.3277;-1.2633,1.2005,1.1916;1.2026,.8523,2.4197;2.7666,-1.9808,-2.2454;4.1466,-.3715,3.1141;5.8232,-1.0813,-1.8251;6.4492,-.4413,.992;-3.3287,-.3903,2.8078;-2.0256,.578,3.4904;-3.3057,1.3642,2.5895;-1.93,-2.9282,.285;-1.5627,-3.3522,-1.236;-5.9633,-.4776,-1.8475;-4.4771,-1.152,-1.2832;-7.3885,2.4295,-1.8057;-3.5778,1.9996,.1784; 1 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 4 354.1644999999998 AuxInfo=1/0/N:24,21,23,20,22,18,16,17,14,15,13,25,26,19,10,12,11,7,5,6,3,4,8,9,2,1/E:(7,8)(9,10)(19,20)(21,22)/CRV:12.3,13.3,24.1/rA:52nOOOOOOOOO1NNNCCCCCCCCCCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s1;s3s13;s4s13;s5s14;s6s15;s7s16s17;s1s2;s10s19;s20;s11s21;s2s22;s23;s11s12;s8s9s25;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s22;s23;s3;s4;s5;s6;s7;s24;s24;s24;s10;s10;s12;s12;s8;s11;/rC:.7394,-.1528,.2786;-1.0337,-.8304,1.5561;2.1584,.9164,2.4934;2.2097,-1.7348,-1.4988;4.5073,-.5351,2.238;4.8669,-1.0296,-1.9214;6.3074,.1469,.2418;-6.7954,1.6711,-1.685;-5.4273,3.0752,-.5759;-1.8799,-2.5828,-.6647;-3.7191,1.0439,-.1316;-5.0993,-.3533,-1.3431;2.1223,-.4245,.4713;2.7255,.7605,1.22;2.8118,-.6342,-.8652;4.2273,.5765,1.4204;4.3017,-.8559,-.6478;4.9262,.3306,.0882;-.1727,-1.1744,.4915;-.9775,-1.4372,-.7852;-1.8105,-.195,-1.0887;-2.715,.0197,.1201;-1.866,.2963,1.3653;-2.6829,.4699,2.629;-4.794,.8136,-.8242;-5.7188,2.0066,-1.0127;2.2436,-1.3275,1.0843;2.5784,1.664,.6058;2.6871,.2784,-1.4726;4.6305,1.4991,1.8616;4.43,-1.7626,-.0352;4.8036,1.2243,-.5345;.324,-2.0954,.8167;-.2631,-1.6061,-1.5905;-2.3803,-.3603,-2.0057;-1.1788,.6809,-1.2523;-3.262,-.9067,.3277;-1.2633,1.2005,1.1916;1.2026,.8523,2.4197;2.7666,-1.9808,-2.2454;4.1466,-.3715,3.1141;5.8232,-1.0813,-1.8251;6.4492,-.4413,.992;-3.3287,-.3903,2.8078;-2.0256,.578,3.4904;-3.3057,1.3642,2.5895;-1.93,-2.9282,.285;-1.5627,-3.3522,-1.236;-5.9633,-.4776,-1.8475;-4.4771,-1.152,-1.2832;-7.3885,2.4295,-1.8057;-3.5778,1.9996,.1784; 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14.2439 14.3698 14.4096 14.6381 14.9079 14.9268 15.0675 15.2371 15.4825 15.6455 15.6978 15.8041 15.9423 16.0977 16.1509 16.3176 16.4624 16.6374 16.8288 16.9122 16.9735 17.0873 17.1314 17.4583 17.5207 17.7068 17.7638 18.0000 18.0452 18.4335 18.5659 18.7251 18.7809 18.8805 19.0671 19.2067 19.4517 19.5801 19.7160 19.9148 20.0157 20.0462 20.3442 20.5046 20.5661 20.6978 20.9570 21.1678 21.2607 21.3360 21.4709 21.5737 21.8178 21.9134 22.0975 22.2468 22.3214 22.5715 22.7562 22.8439 22.9462 23.1912 23.2853 23.4190 23.6899 23.9257 23.9837 24.0812 24.1419 24.3256 24.5650 24.7441 24.8246 24.9502 25.0204 25.1297 25.5682 25.6127 25.7812 25.8755 26.0148 26.0477 26.2614 26.4276 26.5060 26.5702 26.7079 26.8569 27.1045 27.1859 27.3570 27.4067 27.5662 27.8238 27.8880 28.0426 28.1982 28.2691 28.3186 28.6388 28.8199 28.8731 29.0127 29.2210 29.3579 29.4780 29.5518 29.7380 29.8794 30.0578 30.2600 30.3514 30.5398 30.6635 30.6911 30.7443 30.9026 31.1724 31.3178 31.3981 31.6387 31.8776 31.9380 32.1406 32.2119 32.3961 32.5098 32.6011 32.8541 33.0834 33.2015 33.2794 33.4016 33.6059 33.7782 33.9288 33.9749 34.0324 34.2179 34.4342 34.5589 34.6161 34.7230 34.9157 34.9736 35.2531 35.4375 35.6150 35.7024 35.7656 35.8645 36.0553 36.1228 36.2813 36.4989 36.5872 36.7951 36.8305 36.9696 37.0437 37.1943 37.2213 37.5188 37.6618 37.8444 38.0422 38.1790 38.4525 38.5564 38.7723 38.9384 39.0628 39.2008 39.3116 39.3870 39.6267 39.6708 39.8846 39.9641 40.1496 40.3244 40.4375 40.5434 40.7698 40.8702 41.0409 41.3709 41.4211 41.6116 41.6856 41.8017 41.9007 42.1547 42.2944 42.3622 42.5241 42.7981 43.0337 43.4005 43.6335 43.8064 43.9114 44.1308 44.2302 44.5681 44.5972 44.7400 45.0004 45.1666 45.3674 45.4069 45.4975 45.5638 45.7763 46.1250 46.2777 46.5334 46.7491 47.0274 47.0676 47.2586 47.5360 47.5453 47.6474 47.8795 47.9870 48.7753 49.1575 49.2255 49.3446 49.5023 49.6739 49.7137 50.0333 50.3226 50.6964 50.9745 51.2445 51.3312 51.6523 51.8629 51.9479 52.2079 52.3871 52.5969 52.7857 53.1371 53.3558 53.7505 53.8725 53.9081 54.1449 54.4383 54.7056 54.7521 54.8606 55.0096 55.1081 55.2319 55.3304 55.5528 55.6204 55.8802 55.9771 56.2487 56.3962 56.4724 56.9372 57.0954 57.3318 57.5976 57.7990 58.0602 58.1998 58.4044 58.5837 58.7574 58.9557 59.0419 59.2019 59.4584 59.6407 59.7631 60.0224 60.1051 60.2984 60.7547 60.8543 61.0167 61.2152 61.4196 61.7106 61.7677 61.9667 62.1390 62.3935 62.9372 63.0048 63.4364 63.6367 64.0600 64.1468 64.6308 64.6476 65.1993 65.3039 65.5346 65.9207 66.1887 66.4863 66.8024 66.9275 67.1313 67.1998 67.3048 67.8381 68.0109 68.2159 68.5322 68.6889 68.8657 69.0035 69.2644 69.6341 69.8978 70.0203 70.4189 70.6433 70.9048 71.0150 71.1318 71.5227 71.8026 71.8682 72.0029 72.4023 72.6182 72.7889 73.1553 73.3806 73.4085 73.6465 73.7926 74.2106 74.2938 74.3834 74.5925 74.7152 74.9006 75.0290 75.2730 75.3683 75.4762 75.5456 75.7214 75.8696 76.0723 76.5025 76.7876 77.0457 77.1913 77.3084 77.3749 77.5110 77.7538 77.9318 78.1665 78.4102 78.4333 78.5596 78.7689 78.9792 79.1580 79.3498 79.4966 79.5414 79.7288 79.9010 80.0027 80.0680 80.1369 80.2397 80.5781 80.8298 80.9471 81.0052 81.0596 81.2683 81.5480 81.6402 81.7631 82.0599 82.3268 82.4012 82.5455 82.6033 82.6960 82.8023 83.0417 83.1475 83.3353 83.4988 83.6333 83.9658 84.0468 84.1371 84.2705 84.4769 84.5581 84.6888 84.8999 85.0948 85.2065 85.2854 85.5959 85.6155 85.7494 85.9412 86.1020 86.2001 86.3136 86.4503 86.6007 86.7961 86.9264 87.0309 87.1129 87.2069 87.4740 87.6143 87.7231 87.8547 87.9723 88.1199 88.1690 88.3910 88.5177 88.6938 88.9185 89.1066 89.1457 89.2545 89.3957 89.6641 89.8397 89.8781 90.0168 90.1742 90.2898 90.4501 90.4978 90.5725 90.7285 90.7737 90.9772 91.1476 91.2288 91.2960 91.4877 91.5804 91.5975 91.7555 92.0276 92.1631 92.2515 92.4732 92.6942 92.7506 92.9526 92.9978 93.0708 93.1484 93.3791 93.5810 93.6581 93.8526 93.9503 94.0954 94.3677 94.4464 94.4704 94.5735 94.7142 94.8625 95.0155 95.0625 95.1618 95.2342 95.4610 95.6896 95.6936 95.8225 96.0248 96.1067 96.3380 96.4006 96.4939 96.5740 96.9182 97.1263 97.2949 97.4130 97.6878 97.8402 98.0364 98.1861 98.3149 98.3698 98.7077 98.7666 98.8730 99.0006 99.3588 99.5827 99.6490 99.7260 100.0860 100.3303 100.4189 100.4615 100.7951 100.9148 100.9862 101.2295 101.3731 101.6337 101.6781 101.8288 101.9713 102.2380 102.3375 102.4828 102.6949 102.7779 103.0746 103.2019 103.3036 103.4213 103.5732 103.6755 103.9721 104.1053 104.3340 104.4727 104.5517 104.7148 104.9299 105.1067 105.1551 105.3689 105.4972 105.5974 105.6051 105.9801 106.1678 106.3533 106.4082 106.5601 106.7193 106.7481 107.0652 107.3412 107.5212 107.6231 107.8623 108.0746 108.1176 108.2598 108.4281 108.6193 108.8196 108.9444 109.0698 109.1340 109.2230 109.2967 109.4791 109.6071 109.6911 109.8023 109.9729 110.0689 110.3227 110.6264 110.6342 110.7764 110.9055 110.9635 111.0917 111.2527 111.4502 111.5518 111.6532 111.8410 112.0628 112.1554 112.3768 112.4808 112.6101 112.7202 112.8246 113.2307 113.2923 113.4148 113.4816 113.6703 113.7713 113.8657 114.2753 114.3561 114.4732 114.6546 114.7792 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