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:-6.0825,.5186,.654;1.5283,.0693,-1.7967;-5.0318,-1.0403,1.9134;-3.9544,.1484,.2867;-1.8724,.1653,-.5902;4.1156,-1.1962,-2.4476;2.2272,.8536,-.9381;3.956,-2.0361,-.4858;4.4453,-2.4784,-2.5317;4.346,-2.9643,-1.3602;-7.3949,.357,1.2513;-7.9283,-1.054,1.0277;-7.3714,.724,2.7308;-8.2464,1.3601,.4828;-5.0368,-.2074,1.0439;-2.6645,-.3642,.3291;-.6117,-.2364,-.6745;3.3748,.3764,-.6536;4.2792,1.1614,.202;.1598,.4143,-1.7924;-2.2235,-1.3311,1.2354;3.8072,-.9334,-1.174;-.0702,-1.1953,.1648;-.9073,-1.7338,1.1323;4.0274,2.5161,.4317;5.3977,.5729,.7889;4.8767,3.2601,1.2283;6.2457,1.3247,1.588;5.9912,2.6678,1.8089;4.0711,-.3492,-3.6125;-8.9727,-1.0967,1.3391;-7.3802,-1.8007,1.5963;-7.8903,-1.3231,-.0289;-8.3932,.7453,3.1119;-6.8076,.0107,3.3266;-6.9459,1.7173,2.88;-7.8758,2.3775,.6124;-9.2739,1.3302,.8446;-8.2606,1.1343,-.584;-4.0875,.8487,-.4265;-.2339,.0707,-2.7514;.0371,1.4997,-1.7487;-2.8797,-1.7475,1.9805;.9556,-1.5241,.0811;-.5272,-2.4827,1.8144;3.1645,2.9832,-.0224;5.6015,-.4793,.6464;4.672,4.3094,1.3943;7.1072,.8526,2.0405;6.6572,3.2529,2.4289;4.1728,.689,-3.3084;4.894,-.6117,-4.2704;3.1279,-.4753,-4.1388; 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 2732.8100796513 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 8.017e-06 Time for diagonalization 0.547 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.269 sec Total time needed 0.823 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:-6.0825,.5186,.654;1.5283,.0693,-1.7967;-5.0318,-1.0403,1.9134;-3.9544,.1484,.2867;-1.8724,.1653,-.5902;4.1156,-1.1962,-2.4476;2.2272,.8536,-.9381;3.956,-2.0361,-.4858;4.4453,-2.4784,-2.5317;4.346,-2.9643,-1.3602;-7.3949,.357,1.2513;-7.9283,-1.054,1.0277;-7.3714,.724,2.7308;-8.2464,1.3601,.4828;-5.0368,-.2074,1.0439;-2.6645,-.3642,.3291;-.6117,-.2364,-.6745;3.3748,.3764,-.6536;4.2792,1.1614,.202;.1598,.4143,-1.7924;-2.2235,-1.3311,1.2354;3.8072,-.9334,-1.174;-.0702,-1.1953,.1648;-.9073,-1.7338,1.1323;4.0274,2.5161,.4317;5.3977,.5729,.7889;4.8767,3.2601,1.2283;6.2457,1.3247,1.588;5.9912,2.6678,1.8089;4.0711,-.3492,-3.6125;-8.9727,-1.0967,1.3391;-7.3802,-1.8007,1.5963;-7.8903,-1.3231,-.0289;-8.3932,.7453,3.1119;-6.8076,.0107,3.3266;-6.9459,1.7173,2.88;-7.8758,2.3775,.6124;-9.2739,1.3302,.8446;-8.2606,1.1343,-.584;-4.0875,.8487,-.4265;-.2339,.0707,-2.7514;.0371,1.4997,-1.7487;-2.8797,-1.7475,1.9805;.9556,-1.5241,.0811;-.5272,-2.4827,1.8144;3.1645,2.9832,-.0224;5.6015,-.4793,.6464;4.672,4.3094,1.3943;7.1072,.8526,2.0405;6.6572,3.2529,2.4289;4.1728,.689,-3.3084;4.894,-.6117,-4.2704;3.1279,-.4753,-4.1388; 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:-6.0825,.5186,.654;1.5283,.0693,-1.7967;-5.0318,-1.0403,1.9134;-3.9544,.1484,.2867;-1.8724,.1653,-.5902;4.1156,-1.1962,-2.4476;2.2272,.8536,-.9381;3.956,-2.0361,-.4858;4.4453,-2.4784,-2.5317;4.346,-2.9643,-1.3602;-7.3949,.357,1.2513;-7.9283,-1.054,1.0277;-7.3714,.724,2.7308;-8.2464,1.3601,.4828;-5.0368,-.2074,1.0439;-2.6645,-.3642,.3291;-.6117,-.2364,-.6745;3.3748,.3764,-.6536;4.2792,1.1614,.202;.1598,.4143,-1.7924;-2.2235,-1.3311,1.2354;3.8072,-.9334,-1.174;-.0702,-1.1953,.1648;-.9073,-1.7338,1.1323;4.0274,2.5161,.4317;5.3977,.5729,.7889;4.8767,3.2601,1.2283;6.2457,1.3247,1.588;5.9912,2.6678,1.8089;4.0711,-.3492,-3.6125;-8.9727,-1.0967,1.3391;-7.3802,-1.8007,1.5963;-7.8903,-1.3231,-.0289;-8.3932,.7453,3.1119;-6.8076,.0107,3.3266;-6.9459,1.7173,2.88;-7.8758,2.3775,.6124;-9.2739,1.3302,.8446;-8.2606,1.1343,-.584;-4.0875,.8487,-.4265;-.2339,.0707,-2.7514;.0371,1.4997,-1.7487;-2.8797,-1.7475,1.9805;.9556,-1.5241,.0811;-.5272,-2.4827,1.8144;3.1645,2.9832,-.0224;5.6015,-.4793,.6464;4.672,4.3094,1.3943;7.1072,.8526,2.0405;6.6572,3.2529,2.4289;4.1728,.689,-3.3084;4.894,-.6117,-4.2704;3.1279,-.4753,-4.1388; 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68.2253 68.3516 68.4799 68.6517 68.8308 69.0606 69.1546 69.4865 69.8145 70.2999 70.4951 70.6951 70.7573 70.9664 71.0133 71.0847 71.3434 71.5047 71.8174 71.9147 72.3016 72.5515 72.8212 72.8612 72.9777 73.1846 73.4606 73.6312 74.0232 74.2697 74.3485 74.5996 74.8359 75.1895 75.2565 75.4090 75.7658 75.9146 76.0946 76.2268 76.4052 76.4778 76.6010 76.7674 76.9586 77.1142 77.2666 77.4640 77.5122 77.5463 77.7359 77.8234 77.9170 78.1062 78.2012 78.2169 78.6244 78.8699 79.0166 79.1182 79.1500 79.3494 79.3862 79.4384 79.6389 79.7301 79.9649 79.9838 80.2956 80.3856 80.4025 80.7640 80.8260 80.8584 81.0256 81.1859 81.3091 81.3917 81.4736 81.7330 81.8904 81.9749 82.2722 82.4167 82.5082 82.6066 82.8019 82.8667 82.9838 83.3016 83.4717 83.5224 83.6072 83.7390 83.8011 83.8664 84.0173 84.1921 84.2510 84.3611 84.5960 84.7130 84.8001 84.8272 85.0208 85.0981 85.1406 85.3640 85.3794 85.4684 85.5145 85.6927 85.8940 86.0472 86.1380 86.1849 86.3629 86.6364 86.6652 86.6894 86.7858 86.8220 87.0838 87.3254 87.4162 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103.8186 103.9410 103.9766 104.3304 104.5456 104.7253 104.8065 104.8688 104.9229 105.0183 105.1648 105.3028 105.3437 105.4066 105.5540 105.7170 106.0274 106.1289 106.2385 106.3315 106.3437 106.4906 106.6238 106.8667 107.0329 107.1870 107.3312 107.4523 107.5098 107.5931 107.8071 107.8990 108.1146 108.3370 108.5099 108.5747 108.8729 108.9574 109.0954 109.1419 109.2151 109.2549 109.4465 109.7157 109.8908 109.9508 110.1084 110.3782 110.5534 110.6152 110.8099 110.9020 111.0474 111.0730 111.1441 111.3404 111.4755 111.5627 111.6726 111.8614 112.0315 112.2907 112.6101 112.6643 113.0156 113.0760 113.2542 113.4788 113.6204 113.7298 113.9853 114.0886 114.1295 114.3579 114.4439 114.4946 114.5246 114.6650 114.8942 115.0078 115.0674 115.1644 115.4140 115.6577 115.7207 115.7497 115.8735 115.9884 116.0459 116.2695 116.3810 116.4466 116.6249 116.8062 117.0502 117.0858 117.1906 117.3476 117.4259 117.5061 117.5828 117.6134 117.8012 117.9346 118.0545 118.1612 118.5097 118.6688 118.9076 118.9412 119.0906 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