Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S O N 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 1 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.0653,-.489,-.0771;-.2175,1.9149,-.6396;-1.5185,.0257,-.537;1.535,-.7349,1.197;.2921,-1.6221,1.2297;2.732,-1.3641,.4938;-.2329,-2.0624,-.1337;4.0099,-.5344,.5997;-.5705,-.9204,-1.0852;3.921,.8759,.0185;3.5231,.9169,-1.4501;-1.2681,1.3758,-.3602;-2.473,1.9835,.2046;-3.4718,1.1122,.3936;1.8141,-.5018,2.2296;1.2944,.2262,.7366;-.5031,-1.1004,1.7698;.5064,-2.522,1.8139;2.5013,-1.5381,-.5622;2.9213,-2.3551,.9201;-1.114,-2.696,.01;.4996,-2.6978,-.6384;4.8197,-1.0733,.0975;4.3027,-.4663,1.6524;-.9563,-1.3196,-2.0276;.3181,-.3393,-1.3305;3.2175,1.48,.5972;4.8946,1.358,.1415;4.1707,.2809,-2.0573;2.494,.5898,-1.6003;3.5878,1.9302,-1.8458;-2.519,3.0363,.4345;-4.4538,1.3114,.7949; 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 Number of auxiliary basis functions 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1052.0311462516 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 3.916e-05 Time for diagonalization 0.090 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.055 sec Total time needed 0.147 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.0653,-.489,-.0771;-.2175,1.9149,-.6396;-1.5185,.0257,-.537;1.535,-.7349,1.197;.2921,-1.6221,1.2297;2.732,-1.3641,.4938;-.2329,-2.0624,-.1337;4.0099,-.5344,.5997;-.5705,-.9204,-1.0852;3.921,.8759,.0185;3.5231,.9169,-1.4501;-1.2681,1.3758,-.3602;-2.473,1.9835,.2046;-3.4718,1.1122,.3936;1.8141,-.5018,2.2296;1.2944,.2262,.7366;-.5031,-1.1004,1.7698;.5064,-2.522,1.8139;2.5013,-1.5381,-.5622;2.9213,-2.3551,.9201;-1.114,-2.696,.01;.4996,-2.6978,-.6384;4.8197,-1.0733,.0975;4.3027,-.4663,1.6524;-.9563,-1.3196,-2.0276;.3181,-.3393,-1.3305;3.2175,1.48,.5972;4.8946,1.358,.1415;4.1707,.2809,-2.0573;2.494,.5898,-1.6003;3.5878,1.9302,-1.8458;-2.519,3.0363,.4345;-4.4538,1.3114,.7949; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.0653,-.489,-.0771;-.2175,1.9149,-.6396;-1.5185,.0257,-.537;1.535,-.7349,1.197;.2921,-1.6221,1.2297;2.732,-1.3641,.4938;-.2329,-2.0624,-.1337;4.0099,-.5344,.5997;-.5705,-.9204,-1.0852;3.921,.8759,.0185;3.5231,.9169,-1.4501;-1.2681,1.3758,-.3602;-2.473,1.9835,.2046;-3.4718,1.1122,.3936;1.8141,-.5018,2.2296;1.2944,.2262,.7366;-.5031,-1.1004,1.7698;.5064,-2.522,1.8139;2.5013,-1.5381,-.5622;2.9213,-2.3551,.9201;-1.114,-2.696,.01;.4996,-2.6978,-.6384;4.8197,-1.0733,.0975;4.3027,-.4663,1.6524;-.9563,-1.3196,-2.0276;.3181,-.3393,-1.3305;3.2175,1.48,.5972;4.8946,1.358,.1415;4.1707,.2809,-2.0573;2.494,.5898,-1.6003;3.5878,1.9302,-1.8458;-2.519,3.0363,.4345;-4.4538,1.3114,.7949; -958.84421676 1052.03114625 -2010.87536301 -3398.58589629 1387.71053327 -1914.37348793 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84.0198 84.1000 84.2494 84.7658 84.9236 85.1259 85.6547 85.9994 86.1140 86.2105 86.4112 86.8731 86.9007 87.0857 87.1699 87.4586 87.5598 87.7863 87.8089 87.9890 88.3304 88.4697 88.5898 88.7538 89.0402 89.1460 89.2263 89.4627 89.5776 89.6817 89.9459 90.0883 90.2866 90.3455 90.5599 90.7691 91.0534 91.1348 91.3251 91.6711 91.8959 92.2752 92.3897 92.6421 92.8075 93.0217 93.0878 93.5329 93.5720 93.9449 94.1609 94.4332 94.7243 94.7534 95.3347 95.4220 95.7700 95.9111 96.1573 96.3196 96.5264 97.0022 97.2898 97.5631 97.8157 98.0597 98.4847 98.7293 98.9090 99.5566 99.8405 99.9359 100.2416 100.4568 100.8205 101.0826 101.2590 101.6789 101.9528 102.2152 102.3261 102.5018 102.7276 102.9705 103.0085 103.4858 103.8165 104.0931 104.4444 104.4732 104.8514 104.8695 105.0546 105.1557 105.4039 105.6538 105.7318 106.1519 106.3686 106.7925 107.2942 107.6040 107.7846 107.8328 108.0344 108.5353 108.7938 109.0709 109.2244 109.4395 109.6945 109.8931 109.9197 110.0650 110.1377 110.4610 110.8806 111.2300 111.5200 111.6380 111.7084 112.1152 112.5070 112.8148 112.9623 113.2282 113.3067 113.4671 113.6325 113.7538 114.2959 114.4275 114.5084 114.6413 114.7616 115.1228 115.3824 115.5734 116.0045 116.1965 116.3801 116.5964 116.9673 117.1090 117.3493 117.7880 118.2450 118.3443 118.4819 118.6973 118.9743 119.2134 119.3341 119.4935 120.1671 120.3354 120.7007 121.0490 121.2068 121.3806 121.4743 121.7044 121.8966 122.2756 122.3828 122.5361 122.7469 122.9637 123.1143 123.2798 123.6432 123.6881 124.0741 124.5660 124.9202 125.4774 125.8142 126.6813 127.0270 127.1994 127.6816 127.9388 128.3025 128.7669 129.2457 129.4774 129.7399 129.8456 130.2144 130.2860 130.4599 130.8127 130.9009 131.3022 131.9294 132.0479 132.5141 132.8089 133.2121 133.9501 134.1159 134.3297 134.7399 135.0088 135.4236 135.8019 136.0171 136.1725 136.5237 137.0544 137.2209 137.5160 137.8945 138.0709 138.4042 138.9732 139.2814 139.4736 139.5835 139.9446 140.5629 141.0667 141.2109 141.4484 141.7008 141.8123 142.1287 142.7086 143.2414 143.3730 143.8604 144.9879 145.4535 146.1266 146.2628 146.3388 146.9006 147.1756 147.6720 148.3423 148.5940 149.1494 149.3615 149.5774 150.0063 150.3807 150.7341 151.0292 151.5116 151.6135 152.0322 152.3981 152.5475 152.9269 153.3542 153.7370 153.8302 153.9529 154.2302 154.4443 154.5628 155.1209 155.4359 155.9172 156.1059 156.4373 156.8014 157.1894 157.9293 158.2556 158.5484 158.9045 159.3406 159.6059 159.8148 160.1458 160.1854 160.5528 160.8265 161.7486 162.1715 162.4724 163.1267 165.4957 168.4114 171.9455 178.2772 178.4994 183.2119 186.5563 187.2619 189.5969 189.7410 190.1697 193.6028 197.0511 198.8701 207.1556 244.7294 260.4740 260.5353 552.3718 617.6404 636.9974 637.5725 639.8585 640.6688 641.5453 642.2938 643.7825 644.4315 645.0096 648.1178 896.4749 1200.4963 -0.0000000 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 S O N 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 0.095655 -0.418189 -0.071702 -0.100995 -0.148497 -0.148646 -0.160128 -0.148266 -0.120653 -0.114835 -0.253474 0.271467 -0.236990 -0.061344 0.074099 0.071118 0.075334 0.077031 0.060718 0.074290 0.087721 0.083505 0.071128 0.065949 0.124802 0.105034 0.071356 0.065320 0.075829 0.076568 0.088458 0.136062 0.132273 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 S O N 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 15.9043 8.4182 7.0717 6.1010 6.1485 6.1486 6.1601 6.1483 6.1207 6.1148 6.2535 5.7285 6.2370 6.0613 0.9259 0.9289 0.9247 0.9230 0.9393 0.9257 0.9123 0.9165 0.9289 0.9341 0.8752 0.8950 0.9286 0.9347 0.9242 0.9234 0.9115 0.8639 0.8677 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0957 -0.4182 -0.0717 -0.1010 -0.1485 -0.1486 -0.1601 -0.1483 -0.1207 -0.1148 -0.2535 0.2715 -0.2370 -0.0613 0.0741 0.0711 0.0753 0.0770 0.0607 0.0743 0.0877 0.0835 0.0711 0.0659 0.1248 0.1050 0.0714 0.0653 0.0758 0.0766 0.0885 0.1361 0.1323 2.5468 2.1001 3.0481 3.8120 3.9001 3.8654 3.8625 3.9189 3.8719 3.8810 3.9369 4.2601 3.9344 4.0004 1.0124 1.0305 1.0149 1.0110 1.0012 1.0138 1.0065 1.0128 1.0075 1.0118 1.0052 1.0181 1.0043 1.0083 1.0023 1.0022 1.0101 1.0066 0.9990 2.5468 2.1001 3.0481 3.8120 3.9001 3.8654 3.8625 3.9189 3.8719 3.8810 3.9369 4.2601 3.9344 4.0004 1.0124 1.0305 1.0149 1.0110 1.0012 1.0138 1.0065 1.0128 1.0075 1.0118 1.0052 1.0181 1.0043 1.0083 1.0023 1.0022 1.0101 1.0066 0.9990 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9971 0.1041 1.2351 1.9231 0.8741 1.1432 0.9344 0.9048 0.9998 1.0039 0.9208 1.0110 1.0111 0.9347 1.0102 1.0039 0.9213 1.0097 1.0025 0.9420 1.0133 1.0090 0.9989 0.9935 0.9350 1.0020 1.0055 0.9992 0.9847 0.9954 1.1012 1.7547 0.9728 0.9490 0 2 0 12 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.015461565 -958.859678325311 26.06752 -27.14087 -1.07336 -5.72262 4.96137 -0.76125 1.53812 -1.20696 0.33116 1.35693 3.44905