Orca 6.0.0 RELEASE 1 2 3 12s6p3d1f 12s6p3d1f 5s3p1d 6s3p3d1f 6s3p3d1f 3s3p1d 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 53 54 55 56 57 58 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 H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 268.2273999999999 AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.5437,.1599,.0509;3.0455,.064,.4938;-4.7934,-.7286,-.1671;5.1996,-1.0468,.0659;-4.6653,-1.1886,-1.615;5.3241,-1.7279,1.4402;-3.4905,-.7879,.6252;3.7711,-.8972,-.4374;-5.9845,-1.2201,-2.3914;6.2263,-1.0011,2.4426;-3.7184,-.5232,2.1108;3.6637,-.3876,-1.8585;-6.6046,.1679,-2.5335;-5.7721,-1.8542,-3.7629;5.6335,.341,2.8661;6.4819,-1.8806,3.6619;-1.1996,.1278,.1874;1.5823,.098,.3952;-.534,-.9113,.8669;.8416,-.9224,.9626;-.4139,1.1563,-.372;.9569,1.1409,-.2698;-5.527,-1.3532,.3487;-5.1828,.2939,-.1147;5.745,-1.6181,-.6848;5.6729,-.059,.0745;-4.2289,-2.1929,-1.6233;-3.9575,-.5487,-2.1541;5.6912,-2.7451,1.2985;4.3357,-1.8581,1.9066;-3.0687,-1.79,.4956;3.2303,-1.839,-.3299;-6.6855,-1.8504,-1.8321;7.1858,-.8109,1.95;-2.937,.9637,-.406;3.3175,-.1651,1.4511;-2.7797,-.5103,2.666;-4.357,-1.2931,2.5441;-4.2046,.4431,2.2544;4.19,.5623,-1.9796;2.6267,-.261,-2.1668;4.1257,-1.1073,-2.5317;-6.8584,.612,-1.5703;-7.5226,.124,-3.1204;-5.9181,.8464,-3.0482;-6.7098,-1.9228,-4.3154;-5.36,-2.8612,-3.6785;-5.0787,-1.2583,-4.3624;5.4891,1.0248,2.0247;6.2866,.8555,3.5701;4.6729,.1982,3.3748;5.5472,-2.1123,4.1794;7.1387,-1.383,4.3754;6.9498,-2.8244,3.3802;-1.096,-1.7099,1.3273;1.329,-1.7341,1.4919;-.8994,1.9727,-.8915;1.5338,1.9466,-.7105;3.4122,1.0003,.3261; Method Hartree-Fock(GTOs) IntName 77PD_t15_C0037_OptFreq HFTyp RHF Charge 1 Mult 1 NEL 170 Dim 1443 ENuc 1798.7594823845 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 50 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 2.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 268.2273999999999 AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.5437,.1599,.0509;3.0455,.064,.4938;-4.7934,-.7286,-.1671;5.1996,-1.0468,.0659;-4.6653,-1.1886,-1.615;5.3241,-1.7279,1.4402;-3.4905,-.7879,.6252;3.7711,-.8972,-.4374;-5.9845,-1.2201,-2.3914;6.2263,-1.0011,2.4426;-3.7184,-.5232,2.1108;3.6637,-.3876,-1.8585;-6.6046,.1679,-2.5335;-5.7721,-1.8542,-3.7629;5.6335,.341,2.8661;6.4819,-1.8806,3.6619;-1.1996,.1278,.1874;1.5823,.098,.3952;-.534,-.9113,.8669;.8416,-.9224,.9626;-.4139,1.1563,-.372;.9569,1.1409,-.2698;-5.527,-1.3532,.3487;-5.1828,.2939,-.1147;5.745,-1.6181,-.6848;5.6729,-.059,.0745;-4.2289,-2.1929,-1.6233;-3.9575,-.5487,-2.1541;5.6912,-2.7451,1.2985;4.3357,-1.8581,1.9066;-3.0687,-1.79,.4956;3.2303,-1.839,-.3299;-6.6855,-1.8504,-1.8321;7.1858,-.8109,1.95;-2.937,.9637,-.406;3.3175,-.1651,1.4511;-2.7797,-.5103,2.666;-4.357,-1.2931,2.5441;-4.2046,.4431,2.2544;4.19,.5623,-1.9796;2.6267,-.261,-2.1668;4.1257,-1.1073,-2.5317;-6.8584,.612,-1.5703;-7.5226,.124,-3.1204;-5.9181,.8464,-3.0482;-6.7098,-1.9228,-4.3154;-5.36,-2.8612,-3.6785;-5.0787,-1.2583,-4.3624;5.4891,1.0248,2.0247;6.2866,.8555,3.5701;4.6729,.1982,3.3748;5.5472,-2.1123,4.1794;7.1387,-1.383,4.3754;6.9498,-2.8244,3.3802;-1.096,-1.7099,1.3273;1.329,-1.7341,1.4919;-.8994,1.9727,-.8915;1.5338,1.9466,-.7105;3.4122,1.0003,.3261; 1 1 DLPNO-CCSD(T) def2-TZVPPD def2-TZVPPD/C VeryTightSCF CHELPG maxcore 8192 pal nprocs 8 chelpg grid 0.1 rmax 3.0 geom Calc_Hess true 268.2273999999999 AuxInfo=1/0/N:13,14,15,16,11,12,5,6,3,4,19,21,20,22,9,10,7,8,17,18,1,2/E:(1,2)(3,4)(11,12)(13,14)/CRV:11.3,12.3,13.3,14.3,19.3,20.3,22.4/rA:59nNN4CCCCCCCCCCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s1s3;s2s4;s5;s6;s7;s8;s9;s9;s10;s10;s1;s2;s17;s18s19;s17;s18s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s9;s10;s1;s2;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s19;s20;s21;s22;s2;/rC:-2.5437,.1599,.0509;3.0455,.064,.4938;-4.7934,-.7286,-.1671;5.1996,-1.0468,.0659;-4.6653,-1.1886,-1.615;5.3241,-1.7279,1.4402;-3.4905,-.7879,.6252;3.7711,-.8972,-.4374;-5.9845,-1.2201,-2.3914;6.2263,-1.0011,2.4426;-3.7184,-.5232,2.1108;3.6637,-.3876,-1.8585;-6.6046,.1679,-2.5335;-5.7721,-1.8542,-3.7629;5.6335,.341,2.8661;6.4819,-1.8806,3.6619;-1.1996,.1278,.1874;1.5823,.098,.3952;-.534,-.9113,.8669;.8416,-.9224,.9626;-.4139,1.1563,-.372;.9569,1.1409,-.2698;-5.527,-1.3532,.3487;-5.1828,.2939,-.1147;5.745,-1.6181,-.6848;5.6729,-.059,.0745;-4.2289,-2.1929,-1.6233;-3.9575,-.5487,-2.1541;5.6912,-2.7451,1.2985;4.3357,-1.8581,1.9066;-3.0687,-1.79,.4956;3.2303,-1.839,-.3299;-6.6855,-1.8504,-1.8321;7.1858,-.8109,1.95;-2.937,.9637,-.406;3.3175,-.1651,1.4511;-2.7797,-.5103,2.666;-4.357,-1.2931,2.5441;-4.2046,.4431,2.2544;4.19,.5623,-1.9796;2.6267,-.261,-2.1668;4.1257,-1.1073,-2.5317;-6.8584,.612,-1.5703;-7.5226,.124,-3.1204;-5.9181,.8464,-3.0482;-6.7098,-1.9228,-4.3154;-5.36,-2.8612,-3.6785;-5.0787,-1.2583,-4.3624;5.4891,1.0248,2.0247;6.2866,.8555,3.5701;4.6729,.1982,3.3748;5.5472,-2.1123,4.1794;7.1387,-1.383,4.3754;6.9498,-2.8244,3.3802;-1.096,-1.7099,1.3273;1.329,-1.7341,1.4919;-.8994,1.9727,-.8915;1.5338,1.9466,-.7105;3.4122,1.0003,.3261; -887.94624855401321 1798.75948238448859 -2686.70573093850180 -4756.47850504730195 2069.77277410880015 -1775.22273079358411 887.27648223957090 2.00075485638113 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 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -430.7537 -426.4012 -311.0205 -310.3712 -310.2195 -309.5241 -309.5212 -309.1599 -309.0196 -309.0156 -308.7669 -308.7362 -308.7184 -308.4927 -308.2437 -307.6652 -307.5450 -307.4259 -307.2190 -307.1935 -306.7369 -306.6630 -39.9782 -37.1344 -34.6389 -33.4440 -32.4395 -32.0342 -31.4126 -31.0979 -30.2609 -29.7969 -28.6871 -28.3224 -27.5663 -27.0062 -26.8864 -26.3391 -26.0981 -25.5891 -24.7590 -24.1615 -23.8236 -23.5122 -22.7049 -22.6711 -22.0351 -21.0536 -20.7207 -20.3060 -20.0106 -19.7584 -19.6750 -19.6292 -19.4054 -19.1377 -18.8260 -18.7066 -18.4573 -18.3717 -18.2329 -18.0177 -17.9128 -17.6439 -17.5888 -17.4399 -17.2258 -17.0642 -16.9167 -16.9057 -16.6277 -16.3972 -16.2541 -15.6860 -15.6228 -15.6185 -15.5845 -15.4501 -15.3579 -14.9036 -14.3268 -14.2560 -14.0020 -12.9261 -10.9672 -1.2768 -0.9251 -0.6693 -0.5192 -0.4147 -0.1590 -0.0594 -0.0110 0.1173 0.1989 0.3439 1.0000000 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 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 H H H H H H H H H H H H H H -0.028897 0.636414 -0.358598 -0.276627 -0.314387 -0.177147 0.839864 0.958723 1.347219 1.300725 -0.666245 -0.748906 -0.596316 -0.632024 -0.527755 -0.676491 0.879448 0.139518 0.563752 -1.174532 -0.827392 0.169979 -0.068762 -0.008672 0.004275 0.063607 -0.086763 0.030826 -0.025185 -0.164552 0.084205 0.176175 0.059597 0.103704 0.148712 0.351050 0.042271 0.027306 0.049839 0.081822 0.075753 0.073282 0.004179 0.047496 0.042446 0.044872 0.036082 0.036942 -0.020220 0.044380 -0.004094 0.058664 0.063854 0.043814 -0.067130 -0.148749 -0.236196 -0.204411 0.409262 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 53 54 55 56 57 58 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 H H H H H H H H H H H H H H 0.202312 0.365798 0.013232 0.038617 -0.008916 0.007965 -0.217434 -0.125445 -0.256799 -0.249526 0.186422 0.206603 0.155153 0.149313 0.153440 0.160051 -0.160883 -0.170384 0.090291 0.077540 0.089378 0.063822 0.030739 0.016959 0.031073 0.021965 0.021319 0.018215 0.024177 0.012376 0.033767 0.054351 0.029831 0.036150 -0.038342 -0.006680 -0.020205 -0.005134 -0.002486 0.007435 -0.005304 0.006840 -0.022485 -0.010362 -0.004755 -0.011521 -0.013525 -0.007364 -0.026382 -0.002629 -0.005222 -0.003739 -0.006574 -0.007897 -0.000270 0.022895 0.012193 0.022307 0.027734 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 53 54 55 56 57 58 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 H H H H H H H H H H H H H H 7.0289 6.3636 6.3586 6.2766 6.3144 6.1771 5.1601 5.0413 4.6528 4.6993 6.6662 6.7489 6.5963 6.6320 6.5278 6.6765 5.1206 5.8605 5.4362 7.1745 6.8274 5.8300 1.0688 1.0087 0.9957 0.9364 1.0868 0.9692 1.0252 1.1646 0.9158 0.8238 0.9404 0.8963 0.8513 0.6490 0.9577 0.9727 0.9502 0.9182 0.9242 0.9267 0.9958 0.9525 0.9576 0.9551 0.9639 0.9631 1.0202 0.9556 1.0041 0.9413 0.9361 0.9562 1.0671 1.1487 1.2362 1.2044 0.5907 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 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 -0.0289 0.6364 -0.3586 -0.2766 -0.3144 -0.1771 0.8399 0.9587 1.3472 1.3007 -0.6662 -0.7489 -0.5963 -0.6320 -0.5278 -0.6765 0.8794 0.1395 0.5638 -1.1745 -0.8274 0.1700 -0.0688 -0.0087 0.0043 0.0636 -0.0868 0.0308 -0.0252 -0.1646 0.0842 0.1762 0.0596 0.1037 0.1487 0.3510 0.0423 0.0273 0.0498 0.0818 0.0758 0.0733 0.0042 0.0475 0.0424 0.0449 0.0361 0.0369 -0.0202 0.0444 -0.0041 0.0587 0.0639 0.0438 -0.0671 -0.1487 -0.2362 -0.2044 0.4093 2.9358 4.0657 4.4939 4.1041 4.6821 4.5533 3.5607 3.4067 2.5069 2.6853 4.0358 3.9447 4.1486 4.1059 4.1697 4.1203 2.0189 1.8538 1.3958 1.8155 1.4312 2.5958 0.9515 0.8901 0.9794 0.9983 1.0558 0.9459 0.9496 0.9095 0.7114 0.7477 0.7635 0.7796 0.9087 0.5975 1.0140 1.0817 1.0410 1.0103 1.0067 1.0309 1.0229 1.0109 1.0291 1.0325 1.0494 1.0426 1.0229 1.0176 1.0843 1.0351 1.0249 1.0550 0.8291 0.8218 0.9013 0.8106 0.5958 2.9358 4.0657 4.4939 4.1041 4.6821 4.5533 3.5607 3.4067 2.5069 2.6853 4.0358 3.9447 4.1486 4.1059 4.1697 4.1203 2.0189 1.8538 1.3958 1.8155 1.4312 2.5958 0.9515 0.8901 0.9794 0.9983 1.0558 0.9459 0.9496 0.9095 0.7114 0.7477 0.7635 0.7796 0.9087 0.5975 1.0140 1.0817 1.0410 1.0103 1.0067 1.0309 1.0229 1.0109 1.0291 1.0325 1.0494 1.0426 1.0229 1.0176 1.0843 1.0351 1.0249 1.0550 0.8291 0.8218 0.9013 0.8106 0.5958 -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 -0.0000 -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 1.2801 1.1993 -0.3472 -0.1866 1.0382 1.0681 1.0968 0.1253 0.8826 0.7652 1.1146 0.7634 0.2767 0.3115 1.0242 0.9943 -0.1064 1.0000 0.9235 0.1306 0.2445 1.0060 0.9867 -0.1020 -0.1549 0.2458 0.8617 0.2360 0.4550 1.0413 0.9310 0.1116 0.8756 0.1815 0.3651 1.0068 1.0383 0.6288 -0.1572 0.9705 -0.1397 0.5262 0.9646 0.5816 0.3654 0.9747 -0.1125 0.7017 0.4354 1.0077 0.9822 1.0751 1.0666 0.1623 -0.1103 1.0123 1.0209 1.0142 0.2162 1.0302 1.0207 1.0458 1.0419 1.0402 1.0436 0.2361 1.0155 1.0291 1.0537 1.0323 1.0243 1.0517 0.1948 0.6770 -0.1133 0.1996 -0.2691 0.2579 0.3769 -0.2308 0.6965 0.1201 -0.3448 -0.2066 -0.3692 0.2997 -0.6902 0.1773 0.1106 1.1904 -0.3484 0.6749 -0.1780 -0.1104 -0.2477 -0.3877 1.4682 0.5240 1.5107 -0.1431 -0.2632 1.3781 0.1314 0.1127 0 6 0 16 0 18 0 20 0 34 1 7 1 17 1 19 1 35 1 58 2 4 2 6 2 8 2 10 2 22 2 23 2 30 3 5 3 7 3 9 3 11 3 24 3 25 3 29 3 31 4 6 4 8 4 12 4 13 4 26 4 27 5 7 5 9 5 14 5 15 5 28 5 29 6 10 6 23 6 30 6 38 7 11 7 31 8 12 8 13 8 32 8 47 9 14 9 15 9 33 10 36 10 37 10 38 11 17 11 31 11 39 11 40 11 41 12 13 12 42 12 43 12 44 13 45 13 46 13 47 14 15 14 48 14 49 14 50 15 51 15 52 15 53 16 17 16 18 16 19 16 21 16 56 17 18 17 19 17 20 17 21 17 31 17 35 17 55 17 57 18 19 18 20 18 21 18 35 18 54 18 55 19 20 19 21 19 31 19 35 19 54 19 55 20 21 20 56 20 57 21 56 21 57 26 27 28 29 -887.946248555 -891.949491127 0.009070226 DLPNO BASED -0.167768287 -4.171010859 -891.949491127 -892.117259414 -892.117259414129 0.815883892 2.755369878 3.571253770 -4.473571605 4.994580893 0.521009288 -0.992409468 1.369813452 0.377403984 SCF 3.628737788 9.223518453