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 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 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 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 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.906,1.7504,.2431;-1.428,2.3842,-1.8345;-1.0458,-3.3833,-.4775;-2.6269,1.1492,2.999;1.4411,3.7581,-.1992;1.8835,2.3378,-.0878;.7987,2.7019,-1.0845;.674,4.3732,.9469;2.3145,4.7558,-.9218;3.2093,1.8682,-.5633;-.6096,2.2805,-.9647;3.5097,.5969,-.8326;2.5196,-.5205,-.7189;4.8885,.1915,-1.2556;-2.2415,1.3116,.4185;-2.5043,-.028,-.2279;-2.4401,1.2241,1.8682;-1.6081,-1.0711,-.0235;-3.6431,-.2107,-.9916;-1.8729,-2.3127,-.5829;-3.8973,-1.4579,-1.5446;-3.0241,-2.5086,-1.3404;-.0818,-3.4544,.4884;1.1966,-3.8051,.0831;-.3686,-3.2583,1.8336;2.1964,-3.9603,1.0317;.6433,-3.4022,2.7698;1.927,-3.7525,2.3757;1.5169,1.8296,.799;1.1011,2.7481,-2.1244;-.0264,5.1305,.5895;.1155,3.6454,1.531;1.3693,4.8673,1.6277;1.7157,5.5931,-1.2832;3.076,5.159,-.2512;2.8241,4.3229,-1.7821;3.9916,2.6147,-.6613;2.5153,-1.1301,-1.6256;2.7791,-1.1924,.1029;1.5015,-.1741,-.5523;5.316,-.5306,-.5554;4.872,-.2955,-2.2337;5.567,1.0418,-1.3146;-2.9479,2.0499,.0249;-.7158,-.9109,.5683;-4.3239,.6125,-1.163;-4.7841,-1.611,-2.1442;-3.2164,-3.4829,-1.7695;1.3987,-3.9604,-.9685;-1.3706,-2.9985,2.1508;3.1923,-4.2397,.7138;.4206,-3.2458,3.8167;2.7097,-3.8685,3.1129; 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 1647 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 1218 ENuc 2574.9629096510 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 6.416e-06 Time for diagonalization 0.337 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.298 sec Total time needed 0.651 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 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 1 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.906,1.7504,.2431;-1.428,2.3842,-1.8345;-1.0458,-3.3833,-.4775;-2.6269,1.1492,2.999;1.4411,3.7581,-.1992;1.8835,2.3378,-.0878;.7987,2.7019,-1.0845;.674,4.3732,.9469;2.3145,4.7558,-.9218;3.2093,1.8682,-.5633;-.6096,2.2805,-.9647;3.5097,.5969,-.8326;2.5196,-.5205,-.7189;4.8885,.1915,-1.2556;-2.2415,1.3116,.4185;-2.5043,-.028,-.2279;-2.4401,1.2241,1.8682;-1.6081,-1.0711,-.0235;-3.6431,-.2107,-.9916;-1.8729,-2.3127,-.5829;-3.8973,-1.4579,-1.5446;-3.0241,-2.5086,-1.3404;-.0818,-3.4544,.4884;1.1966,-3.8051,.0831;-.3686,-3.2583,1.8336;2.1964,-3.9603,1.0317;.6433,-3.4022,2.7698;1.927,-3.7525,2.3757;1.5169,1.8296,.799;1.1011,2.7481,-2.1244;-.0264,5.1305,.5895;.1155,3.6454,1.531;1.3693,4.8673,1.6277;1.7157,5.5931,-1.2832;3.076,5.159,-.2512;2.8241,4.3229,-1.7821;3.9916,2.6147,-.6613;2.5153,-1.1301,-1.6256;2.7791,-1.1924,.1029;1.5015,-.1741,-.5523;5.316,-.5306,-.5554;4.872,-.2955,-2.2337;5.567,1.0418,-1.3146;-2.9479,2.0499,.0249;-.7158,-.9109,.5683;-4.3239,.6125,-1.163;-4.7841,-1.611,-2.1442;-3.2164,-3.4829,-1.7695;1.3987,-3.9604,-.9685;-1.3706,-2.9985,2.1508;3.1923,-4.2397,.7138;.4206,-3.2458,3.8167;2.7097,-3.8685,3.1129; 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 4 350.26169999999973 AuxInfo=1/0/N:13,14,8,9,28,26,27,21,19,24,25,22,10,18,17,12,16,23,20,6,15,7,11,5,4,2,3,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.3,17.3,18.3,19.3,23.3,25.1,26.1/rA:53nOO1ON1CCCCCC3C3C3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5s6;s5;s5;s6;s1s2s7;s10;s12;s12;s1;s15;s4s15;s16;s16;s3s18;s19;s20s21;s3;s23;s23;s24;s25;s26s27;s6;s7;s8;s8;s8;s9;s9;s9;s10;s13;s13;s13;s14;s14;s14;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-.906,1.7504,.2431;-1.428,2.3842,-1.8345;-1.0458,-3.3833,-.4775;-2.6269,1.1492,2.999;1.4411,3.7581,-.1992;1.8835,2.3378,-.0878;.7987,2.7019,-1.0845;.674,4.3732,.9469;2.3145,4.7558,-.9218;3.2093,1.8682,-.5633;-.6096,2.2805,-.9647;3.5097,.5969,-.8326;2.5196,-.5205,-.7189;4.8885,.1915,-1.2556;-2.2415,1.3116,.4185;-2.5043,-.028,-.2279;-2.4401,1.2241,1.8682;-1.6081,-1.0711,-.0235;-3.6431,-.2107,-.9916;-1.8729,-2.3127,-.5829;-3.8973,-1.4579,-1.5446;-3.0241,-2.5086,-1.3404;-.0818,-3.4544,.4884;1.1966,-3.8051,.0831;-.3686,-3.2583,1.8336;2.1964,-3.9603,1.0317;.6433,-3.4022,2.7698;1.927,-3.7525,2.3757;1.5169,1.8296,.799;1.1011,2.7481,-2.1244;-.0264,5.1305,.5895;.1155,3.6454,1.531;1.3693,4.8673,1.6277;1.7157,5.5931,-1.2832;3.076,5.159,-.2512;2.8241,4.3229,-1.7821;3.9916,2.6147,-.6613;2.5153,-1.1301,-1.6256;2.7791,-1.1924,.1029;1.5015,-.1741,-.5523;5.316,-.5306,-.5554;4.872,-.2955,-2.2337;5.567,1.0418,-1.3146;-2.9479,2.0499,.0249;-.7158,-.9109,.5683;-4.3239,.6125,-1.163;-4.7841,-1.611,-2.1442;-3.2164,-3.4829,-1.7695;1.3987,-3.9604,-.9685;-1.3706,-2.9985,2.1508;3.1923,-4.2397,.7138;.4206,-3.2458,3.8167;2.7097,-3.8685,3.1129; 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37.2237 37.3841 37.5294 37.5386 37.6110 37.7814 37.8806 37.9657 37.9978 38.1964 38.2575 38.3664 38.5228 38.6660 38.7148 38.8597 38.9373 39.0840 39.2104 39.3235 39.4991 39.5361 39.7374 39.7903 39.9314 40.0041 40.1694 40.2797 40.3856 40.5886 40.8153 40.9870 40.9987 41.1324 41.2230 41.2986 41.4205 41.5792 41.8166 41.9170 41.9437 42.2029 42.2902 42.3725 42.5671 42.6728 42.7373 42.7872 42.8842 42.9690 43.1110 43.3086 43.4497 43.4994 43.6152 43.7489 43.8924 44.0454 44.0830 44.1636 44.3801 44.4133 44.4162 44.6740 44.7478 44.9983 45.1324 45.2037 45.3656 45.5073 45.6140 45.6761 45.9535 45.9904 46.0414 46.2279 46.3127 46.3205 46.6116 46.6900 46.9332 46.9907 47.1213 47.2310 47.2935 47.4712 47.6740 47.7963 47.9371 48.1915 48.2653 48.4486 48.5841 48.6966 48.8138 48.9677 49.1770 49.3074 49.3820 49.8534 49.9389 50.2065 50.2930 50.5685 50.6613 50.9172 51.2104 51.4355 51.6533 51.7626 51.9587 52.1317 52.2029 52.4997 52.6760 52.9172 53.0547 53.3768 53.5323 53.7613 54.0924 54.1474 54.4067 54.8578 55.1667 55.2839 55.6031 55.8054 55.9320 56.1057 56.3467 56.4514 56.6632 56.8681 57.0733 57.1041 57.2642 57.6082 57.6827 57.9173 58.1499 58.3524 58.5872 58.7614 58.8650 59.2646 59.4732 59.6698 59.9564 60.0471 60.1693 60.5451 60.5644 61.0191 61.2077 61.6629 61.8773 62.1334 62.5054 62.8491 63.0310 63.3438 63.5835 63.6824 63.8815 63.8903 64.1219 64.2762 64.5253 64.8662 65.0656 65.1971 65.4738 65.7130 65.7992 66.0908 66.6129 66.7277 66.8463 67.0631 67.1889 67.3631 67.6880 67.8763 67.9490 68.0644 68.2784 68.4221 68.8376 69.1636 69.2508 69.3869 69.6528 69.7945 70.2199 70.7874 70.8446 71.0101 71.3021 71.4794 71.6055 71.8144 72.0598 72.3654 72.5132 72.7534 72.9089 73.1162 73.1321 73.5343 73.6954 74.0216 74.1661 74.3263 74.6213 74.6989 74.9078 75.1352 75.2958 75.3922 75.5771 75.7983 75.9261 76.0657 76.2481 76.4050 76.5649 76.6233 76.9837 77.2162 77.2964 77.3630 77.4172 77.5487 77.6298 77.7885 77.9343 78.1505 78.1835 78.4394 78.5454 78.7677 78.8194 78.9968 79.0171 79.1117 79.1374 79.3385 79.4506 79.5391 79.5928 79.7130 79.8308 79.9856 80.0887 80.4734 80.6527 80.7958 80.8626 80.9598 81.0346 81.1709 81.3962 81.4806 81.5413 81.6112 81.7640 81.9557 82.1696 82.2656 82.3375 82.3889 82.6072 82.6609 82.7982 82.8890 82.9376 83.0770 83.2194 83.3516 83.5583 83.5932 83.8183 83.9122 84.0491 84.2015 84.3117 84.4770 84.6528 84.7350 84.8450 85.0274 85.0399 85.1556 85.2646 85.3668 85.4119 85.5410 85.5587 85.6809 85.7711 85.8272 85.9428 86.0358 86.1250 86.2529 86.3406 86.4062 86.7714 86.7941 86.9087 87.0199 87.1835 87.2573 87.4317 87.5885 87.6551 87.6770 87.9381 88.0767 88.2157 88.3115 88.4227 88.6064 88.6861 88.9189 88.9897 88.9993 89.0685 89.1876 89.3264 89.4240 89.5722 89.6632 89.7787 89.8685 89.9911 90.1607 90.2954 90.5138 90.7099 90.9079 90.9335 91.1049 91.1523 91.3490 91.4360 91.6078 91.6864 91.8775 92.0043 92.1207 92.2147 92.3449 92.4822 92.5172 92.6511 92.7933 92.8959 92.9162 93.0283 93.0730 93.2093 93.3029 93.3842 93.4267 93.6061 93.8319 93.9860 94.0218 94.1924 94.2796 94.5412 94.5853 94.7246 94.9195 95.0949 95.1306 95.2540 95.3359 95.3878 95.5778 95.7058 95.7783 96.0091 96.0361 96.1124 96.2234 96.3490 96.4771 96.5504 96.7186 96.8755 96.9490 97.1331 97.2496 97.3402 97.3888 97.5191 97.6026 97.9242 98.0452 98.3169 98.3729 98.4799 98.6442 98.7131 98.7615 98.8075 99.0426 99.3175 99.3942 99.4669 99.5892 99.6974 99.8043 100.0180 100.0488 100.1430 100.3382 100.4590 100.6504 100.7666 101.0190 101.3338 101.4091 101.6918 101.8149 101.8865 102.0706 102.1438 102.2601 102.3655 102.6596 102.7835 103.0476 103.1565 103.3927 103.7321 103.8288 103.9344 104.2612 104.3934 104.4821 104.7690 104.8639 104.9533 105.0343 105.1068 105.2272 105.3279 105.4923 105.5359 105.6807 105.8319 106.0768 106.1413 106.2338 106.4426 106.6119 106.7303 106.8533 106.9444 107.1231 107.1832 107.2925 107.6017 107.9392 107.9714 108.1230 108.1944 108.3679 108.4648 108.7014 108.8284 108.8975 109.0164 109.2062 109.4807 109.5330 109.5961 109.7213 109.8098 109.9659 110.1897 110.3631 110.4477 110.5309 110.6540 110.7140 110.8624 111.1213 111.1794 111.3684 111.4381 111.5167 111.7559 111.8981 112.0409 112.2019 112.2268 112.5183 112.6778 112.7781 112.9067 113.1449 113.2529 113.4111 113.6931 113.9226 113.9757 114.1213 114.3378 114.5093 114.7079 114.8125 114.9036 115.1465 115.2076 115.3307 115.4490 115.4647 115.6753 115.7889 115.9747 116.0281 116.0923 116.2183 116.3389 116.6388 116.6717 116.7837 116.8479 116.9570 117.1141 117.2309 117.2969 117.4755 117.6636 117.7331 117.9247 118.1174 118.2397 118.3802 118.4536 118.5711 118.6470 118.7313 118.8187 118.9255 119.1976 119.3487 119.4343 119.5870 119.6647 120.0259 120.1401 120.2536 120.2925 120.3706 120.4442 120.8049 120.9804 121.0585 121.1366 121.4533 121.7081 121.7184 121.8979 122.0389 122.3932 122.5835 122.7790 123.0006 123.0116 123.2080 123.5014 123.8468 123.9031 124.4622 124.5857 124.9093 125.0801 125.3053 125.5799 125.6366 125.7991 126.2476 126.2898 126.4123 126.6032 126.6285 127.0397 127.1105 127.2282 127.8981 128.0417 128.2564 128.4401 128.7231 128.8181 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35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 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 H -0.278940 -0.339960 -0.294207 -0.002578 0.130926 -0.011099 -0.088462 -0.257954 -0.288023 -0.243258 0.323561 0.010171 -0.209268 -0.213452 0.282303 0.061038 -0.259210 -0.253674 -0.156686 0.296955 -0.075403 -0.220244 0.296415 -0.240761 -0.196737 -0.119184 -0.105306 -0.121417 0.104152 0.085770 0.095153 0.092982 0.087776 0.095574 0.094670 0.081809 0.095767 0.083030 0.096647 0.042668 0.085883 0.086131 0.079136 0.122572 0.127865 0.105985 0.126429 0.127528 0.126082 0.139656 0.129923 0.132956 0.128312 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 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 H 8.2789 8.3400 8.2942 7.0026 5.8691 6.0111 6.0885 6.2580 6.2880 6.2433 5.6764 5.9898 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