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:-3.112,-.5985,.5743;-1.2451,1.8501,-1.5949;-2.0732,-.0717,-.6563;1.8454,-1.3699,.9944;.7948,-.6827,.1305;2.7969,-.407,1.7;-.1807,-1.675,-.4858;3.6606,.4539,.7812;-1.2456,-1.035,-1.3631;4.6061,-.3408,-.111;5.5392,.5519,-.9151;-1.9793,1.2902,-.7833;-2.8781,1.911,.176;-3.5232,1.0213,.9467;2.4104,-2.0823,.3852;1.3364,-1.9712,1.7543;1.2734,-.1094,-.6693;.252,.0435,.7453;3.4538,-.9815,2.3607;2.2125,.2486,2.3534;-.6559,-2.2692,.3016;.3615,-2.3885,-1.1122;4.2517,1.1347,1.4021;3.0281,1.096,.1598;-1.8902,-1.7993,-1.8;-.7879,-.497,-2.1922;5.1968,-1.0238,.508;4.0349,-.9722,-.7973;4.9799,1.2247,-1.5681;6.1576,1.1699,-.2612;6.2107,-.0328,-1.5453;-2.9943,2.9814,.2482;-4.2386,1.22,1.7309; 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 1009.9049042972 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 5.414e-05 Time for diagonalization 0.165 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.107 sec Total time needed 0.275 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:-3.112,-.5985,.5743;-1.2451,1.8501,-1.5949;-2.0732,-.0717,-.6563;1.8454,-1.3699,.9944;.7948,-.6827,.1305;2.7969,-.407,1.7;-.1807,-1.675,-.4858;3.6606,.4539,.7812;-1.2456,-1.035,-1.3631;4.6061,-.3408,-.111;5.5392,.5519,-.9151;-1.9793,1.2902,-.7833;-2.8781,1.911,.176;-3.5232,1.0213,.9467;2.4104,-2.0823,.3852;1.3364,-1.9712,1.7543;1.2734,-.1094,-.6693;.252,.0435,.7453;3.4538,-.9815,2.3607;2.2125,.2486,2.3534;-.6559,-2.2692,.3016;.3615,-2.3885,-1.1122;4.2517,1.1347,1.4021;3.0281,1.096,.1598;-1.8902,-1.7993,-1.8;-.7879,-.497,-2.1922;5.1968,-1.0238,.508;4.0349,-.9722,-.7973;4.9799,1.2247,-1.5681;6.1576,1.1699,-.2612;6.2107,-.0328,-1.5453;-2.9943,2.9814,.2482;-4.2386,1.22,1.7309; 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 cpcm smd true smdsolvent "WATER" 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:-3.112,-.5985,.5743;-1.2451,1.8501,-1.5949;-2.0732,-.0717,-.6563;1.8454,-1.3699,.9944;.7948,-.6827,.1305;2.7969,-.407,1.7;-.1807,-1.675,-.4858;3.6606,.4539,.7812;-1.2456,-1.035,-1.3631;4.6061,-.3408,-.111;5.5392,.5519,-.9151;-1.9793,1.2902,-.7833;-2.8781,1.911,.176;-3.5232,1.0213,.9467;2.4104,-2.0823,.3852;1.3364,-1.9712,1.7543;1.2734,-.1094,-.6693;.252,.0435,.7453;3.4538,-.9815,2.3607;2.2125,.2486,2.3534;-.6559,-2.2692,.3016;.3615,-2.3885,-1.1122;4.2517,1.1347,1.4021;3.0281,1.096,.1598;-1.8902,-1.7993,-1.8;-.7879,-.497,-2.1922;5.1968,-1.0238,.508;4.0349,-.9722,-.7973;4.9799,1.2247,-1.5681;6.1576,1.1699,-.2612;6.2107,-.0328,-1.5453;-2.9943,2.9814,.2482;-4.2386,1.22,1.7309; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.3s) GEPOL surface points 1386 GEPOL Volume 1738.6325 GEPOL Surface-area 934.5553 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.85613923 1009.90490430 -1968.76104353 -3314.45978669 1345.69874316 -0.02617689 -1914.37869789 955.52255866 2.00348875 57.999889481073 57.999889481073 115.999778962146 -75.348764265384 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 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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108.0054 108.1285 108.2187 108.2985 108.5178 108.6491 108.9128 109.3554 109.4230 109.8755 110.0051 110.2033 110.4032 110.7441 110.9888 111.1878 111.4734 111.6671 111.8286 111.9728 112.3181 112.4459 112.6404 112.8422 113.0503 113.1691 113.6849 113.8349 114.1968 114.2603 114.4371 114.5909 114.7702 114.8766 115.2304 115.4374 115.6217 115.8154 116.0983 116.2175 116.4474 116.7343 116.9349 117.1923 117.2716 117.9777 118.3817 118.6496 118.8032 119.0124 119.1141 119.3663 119.5718 119.7274 119.9118 120.2452 120.6965 120.7533 120.9530 121.3137 121.3456 121.8333 121.9434 121.9724 122.3354 122.4514 122.5832 123.0793 123.3357 123.5445 123.6746 124.4416 124.6776 124.7629 125.4004 126.0623 126.7203 127.2209 127.5533 127.8609 128.2618 128.5240 129.2008 129.2201 129.7558 130.0233 130.2285 130.2649 130.7746 130.8944 130.9904 131.2695 131.4679 131.7303 132.4527 132.9712 133.1449 134.0517 134.4660 134.5912 134.9725 135.2009 135.6031 135.9986 136.3928 136.4984 136.5818 136.8610 137.1799 137.7540 137.8537 138.0224 138.3701 138.4761 138.7280 139.3698 139.8327 140.2125 140.4100 140.5328 140.8767 141.2103 141.4464 141.9278 142.3732 142.5278 143.2539 143.7085 144.1900 144.9890 145.1083 145.2684 146.2273 146.4076 146.5857 147.0116 147.8402 148.0487 148.4768 148.8827 149.1815 149.2943 149.5310 149.8122 150.2754 150.7254 151.5381 151.7613 152.1364 152.3848 152.6629 153.0480 153.5009 153.5953 153.7551 153.9044 154.2798 154.5577 154.7619 155.0455 155.2240 155.8620 155.9255 156.2867 156.5851 157.1009 157.1692 157.5009 157.7794 157.9859 158.5039 159.1371 159.3597 159.5272 160.0623 160.3803 160.8791 161.0944 161.6959 161.7348 162.3635 164.8134 167.2735 170.6072 176.7597 177.0426 182.2899 186.5574 187.1576 188.6847 188.8464 190.0100 193.5054 195.4581 197.7389 207.1175 244.7126 260.0476 260.4208 552.9255 617.9490 636.2079 636.9948 638.7808 639.7872 641.1013 642.1475 642.6729 642.9193 643.6222 646.1845 895.6925 1199.3812 -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 0.122075 -0.587850 -0.077620 -0.146167 -0.105451 -0.149699 -0.128180 -0.140124 -0.088931 -0.077521 -0.283962 0.325726 -0.266279 -0.061661 0.071318 0.079773 0.068945 0.063368 0.075494 0.072893 0.073349 0.084245 0.074571 0.065258 0.133459 0.103071 0.058525 0.055509 0.078926 0.077639 0.090561 0.161015 0.177724 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 15.8779 8.5879 7.0776 6.1462 6.1055 6.1497 6.1282 6.1401 6.0889 6.0775 6.2840 5.6743 6.2663 6.0617 0.9287 0.9202 0.9311 0.9366 0.9245 0.9271 0.9267 0.9158 0.9254 0.9347 0.8665 0.8969 0.9415 0.9445 0.9211 0.9224 0.9094 0.8390 0.8223 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 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