Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.9873,-.9902,-.8274;-2.3777,-.2352,-.1265;-1.087,-1.1565,-.4589;-1.9844,1.2317,-.6093;-2.2381,-.0994,1.4522;4.8403,.5158,-.9943;4.5495,1.1381,1.0242;4.1582,.6289,-.0005;2.1487,-.3472,1.0814;.2043,-.6919,-.3166;2.7921,.145,-.0583;.8336,-.7738,.9126;.8613,-.2031,-1.4336;2.1726,.2013,-1.3006;2.7641,-.4724,2.4427;-2.2434,1.6907,-1.9424;-3.2196,.611,2.2203;.3066,-1.1906,1.7606;.3638,-.151,-2.3923;2.6977,.5858,-2.1632;3.7661,-.8987,2.4125;2.8301,.4946,2.9415;2.1464,-1.1195,3.0626;-1.6383,1.1563,-2.6726;-1.9802,2.7435,-1.9631;-3.2967,1.5796,-2.1952;-4.2225,.2363,2.0158;-3.1787,1.6794,2.0108;-2.9801,.44,3.266; 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 969 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 717 ENuc 1543.5562840328 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 5.877e-06 Time for diagonalization 0.210 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.092 sec Total time needed 0.305 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.9873,-.9902,-.8274;-2.3777,-.2352,-.1265;-1.087,-1.1565,-.4589;-1.9844,1.2317,-.6093;-2.2381,-.0994,1.4522;4.8403,.5158,-.9943;4.5495,1.1381,1.0242;4.1582,.6289,-.0005;2.1487,-.3472,1.0814;.2043,-.6919,-.3166;2.7921,.145,-.0583;.8336,-.7738,.9126;.8613,-.2031,-1.4336;2.1726,.2013,-1.3006;2.7641,-.4724,2.4427;-2.2434,1.6907,-1.9424;-3.2196,.611,2.2203;.3066,-1.1906,1.7606;.3638,-.151,-2.3923;2.6977,.5858,-2.1632;3.7661,-.8987,2.4125;2.8301,.4946,2.9415;2.1464,-1.1195,3.0626;-1.6383,1.1563,-2.6726;-1.9802,2.7435,-1.9631;-3.2967,1.5796,-2.1952;-4.2225,.2363,2.0158;-3.1787,1.6794,2.0108;-2.9801,.44,3.266; 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 cpcm smd true smdsolvent "WATER" 265.1387609999999 AuxInfo=1/0/N:15,16,17,13,14,12,9,10,11,8,6,7,4,5,3,2,1/E:(2,3)(11,12)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,16.4,17.1/rA:29nS1P4OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;;s3;s8s9;s9s10;s10;s11s13;s9;s4;s5;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:-3.9873,-.9902,-.8274;-2.3777,-.2352,-.1265;-1.087,-1.1565,-.4589;-1.9844,1.2317,-.6093;-2.2381,-.0994,1.4522;4.8403,.5158,-.9943;4.5495,1.1381,1.0242;4.1582,.6289,-.0005;2.1487,-.3472,1.0814;.2043,-.6919,-.3166;2.7921,.145,-.0583;.8336,-.7738,.9126;.8613,-.2031,-1.4336;2.1726,.2013,-1.3006;2.7641,-.4724,2.4427;-2.2434,1.6907,-1.9424;-3.2196,.611,2.2203;.3066,-1.1906,1.7606;.3638,-.151,-2.3923;2.6977,.5858,-2.1632;3.7661,-.8987,2.4125;2.8301,.4946,2.9415;2.1464,-1.1195,3.0626;-1.6383,1.1563,-2.6726;-1.9802,2.7435,-1.9631;-3.2967,1.5796,-2.1952;-4.2225,.2363,2.0158;-3.1787,1.6794,2.0108;-2.9801,.44,3.266; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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! ( 0.0s) GEPOL surface points 1745 GEPOL Volume 1786.9795 GEPOL Surface-area 1024.3942 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1520.71071261 1543.55628403 -3064.26699664 -5157.25001869 2092.98302205 -0.02992095 -3036.83204018 1516.12132757 2.00302706 72.000020621185 72.000020621185 144.000041242370 -108.017223791964 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 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104.3912 104.7007 104.7983 105.7420 105.8604 106.2348 106.4575 106.5684 107.0054 107.0366 107.2878 107.4582 107.7610 107.8433 108.7303 108.9003 109.3288 109.5652 110.0440 110.5951 111.2248 111.2537 111.7345 112.0528 112.1055 112.4898 112.6065 112.7669 113.1422 113.5199 113.6665 114.0545 114.2123 114.2325 114.6652 115.2497 115.4879 116.0202 116.1010 116.6183 116.8580 116.9738 117.1368 117.2338 117.5580 117.6681 118.1852 118.3488 118.4695 118.7952 119.3343 119.6404 120.1814 120.2975 120.7341 121.5373 121.8804 122.9817 123.3155 124.1713 124.4417 124.9521 125.0558 125.7600 125.9683 126.4464 126.4992 126.9055 127.2407 127.4602 127.4918 128.1005 129.2601 129.8604 130.8319 131.0679 131.2952 131.6810 131.9696 132.3905 132.5684 132.9423 133.2538 133.5827 134.1002 134.2731 135.6168 136.5391 136.6808 136.7544 137.0094 137.2187 137.5443 137.9940 138.3509 138.7671 139.3650 139.7340 140.0953 140.4330 140.7844 140.9557 141.3667 141.6658 142.0784 142.2014 142.3466 142.8364 143.0659 143.4232 143.7284 143.8403 144.5875 145.0796 145.4876 145.7108 146.2128 146.2317 146.8135 147.0650 147.1400 147.3279 147.4436 147.5233 147.7218 147.8478 148.3857 148.4088 149.4158 149.6794 150.2169 150.5322 151.2354 151.4859 151.9216 152.1602 152.6033 153.0156 153.3131 153.5360 154.1539 154.5391 154.9038 155.1487 155.8158 155.9093 156.0988 156.4925 156.9747 158.2391 159.1855 160.2875 160.8297 161.4189 162.3887 162.8196 163.3625 163.6450 165.4765 166.5964 167.2984 167.6209 168.4861 170.0491 171.3879 172.1997 173.4272 174.9812 175.4372 176.4631 177.1411 178.0748 178.2525 179.2543 179.9642 180.7086 182.6334 183.5490 183.9140 184.0764 185.7926 186.3337 186.4735 186.8326 187.5027 188.5235 189.0517 189.5490 190.3849 190.5284 191.1483 191.6029 191.7306 194.9584 195.4910 196.4278 197.6680 197.7588 199.3119 200.3022 201.2499 203.5559 203.7980 204.4759 205.3068 216.8154 229.7500 231.0663 246.4032 246.4701 259.1411 442.9279 523.3985 617.4678 629.7931 632.4620 634.0970 637.0741 642.2894 642.7850 647.8772 655.4252 890.4520 1200.0656 1200.5370 1201.2141 1201.8410 1207.1689 -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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H -0.430739 0.722887 -0.349078 -0.335798 -0.328432 -0.398313 -0.386302 0.546909 -0.065902 0.227250 0.067635 -0.087448 -0.167372 -0.119800 -0.214914 -0.103484 -0.106232 0.140241 0.169744 0.159161 0.116384 0.111988 0.097266 0.123623 0.132698 0.116327 0.107269 0.126196 0.128236 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 S P O O O O O N C C C C C C C C C H H H H H H H H H H H H 16.4307 14.2771 8.3491 8.3358 8.3284 8.3983 8.3863 6.4531 6.0659 5.7728 5.9324 6.0874 6.1674 6.1198 6.2149 6.1035 6.1062 0.8598 0.8303 0.8408 0.8836 0.8880 0.9027 0.8764 0.8673 0.8837 0.8927 0.8738 0.8718 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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1.4829 0.9736 0.9495 0.9900 0.9724 0.9879 0.9744 0.9760 0.9783 0.9731 0.9790 0.9757 0 1 1 2 1 3 1 4 2 9 3 15 4 16 5 6 5 7 6 7 7 10 8 10 8 11 8 14 9 11 9 12 10 13 11 17 12 13 12 18 13 19 14 20 14 21 14 22 15 23 15 24 15 25 16 26 16 27 16 28 -0.013209736 -1520.723922345983 -2.26583 1.08484 -1.18099 5.35192 -4.38837 0.96354 5.79071 -5.31055 0.48017 1.59804 4.06188