Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O 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 1 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.5025,.1711,-.6849;4.0534,-1.1657,.5168;2.4106,-.3042,.0454;1.1514,-1.2793,.3025;2.0754,1.0721,.7789;2.1793,.0956,-1.4786;-2.2068,.0813,.8835;-.1571,-.8875,.062;-2.7984,-.1964,-.3571;-.8712,-.2652,1.0699;-.739,-1.1835,-1.1571;-2.064,-.8321,-1.3547;-2.9493,.7432,2.0016;-4.4442,1.973,-.8654;2.3666,1.2835,2.1656;3.0857,.9884,-2.1404;-.3973,-.0693,2.0245;-.1779,-1.6853,-1.9341;-2.5326,-1.0506,-2.3051;-2.48,.5294,2.9608;-2.9576,1.8284,1.881;-3.9879,.4167,2.043;-3.761,2.2629,-1.661;-4.1591,2.4652,.062;-5.4488,2.2985,-1.1324;3.4098,1.0574,2.3858;1.722,.6736,2.7985;2.176,2.3344,2.3667;2.958,2.0081,-1.779;2.8467,.949,-3.1993;4.1207,.6772,-1.9958; 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 955 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 146 Dim 739 ENuc 1542.3817086208 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 5.756e-06 Time for diagonalization 0.217 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.204 sec Total time needed 0.426 sec 16 16 15 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.5025,.1711,-.6849;4.0533,-1.1656,.5168;2.4106,-.3042,.0454;1.1514,-1.2793,.3025;2.0754,1.0721,.7789;2.1793,.0956,-1.4786;-2.2068,.0813,.8835;-.1571,-.8875,.062;-2.7984,-.1964,-.3571;-.8712,-.2652,1.0699;-.739,-1.1835,-1.1571;-2.064,-.8321,-1.3547;-2.9493,.7432,2.0016;-4.4442,1.973,-.8654;2.3666,1.2835,2.1656;3.0857,.9884,-2.1404;-.3973,-.0693,2.0245;-.1779,-1.6853,-1.9341;-2.5326,-1.0506,-2.3051;-2.48,.5294,2.9608;-2.9576,1.8284,1.881;-3.9879,.4167,2.043;-3.761,2.2629,-1.661;-4.1591,2.4652,.062;-5.4488,2.2985,-1.1324;3.4098,1.0574,2.3858;1.722,.6736,2.7985;2.176,2.3344,2.3667;2.958,2.0081,-1.779;2.8467,.949,-3.1993;4.1207,.6772,-1.9958; 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" 263.2089609999999 AuxInfo=1/0/N:13,15,16,14,11,12,10,7,8,9,5,6,4,3,2,1/E:(2,3)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,14.4,15.1/rA:31nSS1P4OOOC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;s4;s1s7;s7s8;s8;s9s11;s7;s1;s5;s6;s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:-4.5025,.1711,-.6849;4.0534,-1.1657,.5168;2.4106,-.3042,.0454;1.1514,-1.2793,.3025;2.0754,1.0721,.7789;2.1793,.0956,-1.4786;-2.2068,.0813,.8835;-.1571,-.8875,.062;-2.7984,-.1964,-.3571;-.8712,-.2652,1.0699;-.739,-1.1835,-1.1571;-2.064,-.8321,-1.3547;-2.9493,.7432,2.0016;-4.4442,1.973,-.8654;2.3666,1.2835,2.1656;3.0857,.9884,-2.1404;-.3973,-.0693,2.0245;-.1779,-1.6853,-1.9341;-2.5326,-1.0506,-2.3051;-2.48,.5294,2.9608;-2.9576,1.8284,1.881;-3.9879,.4167,2.043;-3.761,2.2629,-1.661;-4.1591,2.4652,.062;-5.4488,2.2985,-1.1324;3.4098,1.0574,2.3858;1.722,.6736,2.7985;2.176,2.3344,2.3667;2.958,2.0081,-1.779;2.8467,.949,-3.1993;4.1207,.6772,-1.9958; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 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 1819 GEPOL Volume 2001.4679 GEPOL Surface-area 1101.7624 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1753.69821940 1542.38170862 -3296.07992802 -5479.69522294 2183.61529492 -0.02458503 -3502.53223400 1748.83401460 2.00278140 72.999970576349 72.999970576349 145.999941152699 -114.447686600541 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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89.3723 89.4991 89.7372 90.0108 90.2334 90.5137 90.9415 91.1334 91.6302 92.0296 92.2153 92.5157 92.7486 92.9820 93.1680 93.2464 93.5858 93.7223 93.8434 94.1035 94.7291 95.0487 95.2587 95.7901 95.9411 96.3110 96.4805 96.5817 96.6974 96.9916 97.3962 97.5571 97.7411 97.8812 98.3147 98.4121 98.7458 98.8144 98.9442 99.2391 99.5687 99.8064 99.8677 100.1598 100.5089 100.6622 100.9411 101.1364 101.2492 101.3482 101.4363 101.7633 102.0827 102.2602 102.3856 103.4015 103.5048 103.8033 104.0245 104.4984 104.7238 105.0251 105.3518 105.9801 106.2234 106.2474 106.5544 106.7727 106.8042 107.3615 107.4490 107.7208 107.8256 108.0363 108.4380 108.7834 109.1631 109.6338 109.9569 110.1681 110.7882 111.1512 111.6865 111.8270 111.9082 112.1803 112.2749 112.3176 112.6407 112.9334 113.1960 113.4095 113.7699 114.1032 114.2103 114.2426 114.7986 115.1180 115.4282 115.8555 116.4764 116.6168 116.9620 117.0129 117.2119 117.3831 117.4102 117.5632 117.7633 118.1750 118.4448 118.5331 118.6694 119.0321 119.0871 119.3253 120.3468 120.7164 121.1272 121.1576 121.4164 122.1102 122.5567 124.2376 124.4048 124.4610 125.0067 125.3740 125.9859 126.1413 126.5346 126.6227 127.0591 127.2005 127.2354 127.9908 128.3349 128.8463 130.2121 130.7526 131.2655 131.5496 131.7966 132.5523 132.8942 133.0067 133.7194 134.5059 134.6846 135.9693 136.6362 136.7813 136.8866 137.1015 137.5424 137.6969 138.7444 139.0757 139.1483 139.6214 140.1661 141.1084 141.3241 141.5320 141.6271 141.8818 142.2171 142.4605 142.5499 143.0268 143.6263 143.7837 143.9473 144.6930 145.1869 145.4817 145.5503 146.2166 146.4300 146.7646 146.9775 147.2504 147.2898 147.6475 147.7122 147.9899 148.2918 148.5107 149.0448 149.7433 150.0234 150.6495 150.9086 151.3382 151.6560 152.1594 152.3967 152.9612 153.2692 153.5814 154.5596 154.8564 155.0563 155.2020 155.3807 155.4608 155.6006 156.0061 157.0588 157.9873 158.6407 158.9382 160.2168 161.5771 162.1990 163.1160 163.6395 165.3883 166.7224 167.2878 168.3069 168.6766 171.3375 171.9072 174.6248 177.9857 180.1590 180.6991 182.4254 183.4590 183.9790 184.2135 186.0002 186.2769 186.7835 187.1055 188.4112 188.5091 189.2065 189.4166 190.6180 191.0948 191.3372 191.7566 192.6109 194.7821 195.7715 197.1679 197.7671 199.2136 200.1996 201.2848 203.8392 216.6849 230.2939 231.0679 246.4301 246.5106 249.8357 257.1391 259.0807 263.2425 443.3615 523.9089 548.0564 612.5806 628.9959 631.3407 633.8687 636.7187 639.5127 642.2267 642.7601 646.9493 653.7687 1200.0201 1200.8682 1207.1031 -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 S S P O O O 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 -0.136182 -0.439532 0.725158 -0.352130 -0.337262 -0.331470 0.020217 0.266569 -0.021070 -0.195848 -0.226810 -0.096935 -0.240860 -0.270913 -0.103768 -0.104292 0.157113 0.150966 0.132467 0.102646 0.110907 0.101383 0.118774 0.118775 0.125961 0.115093 0.121957 0.131853 0.125082 0.127597 0.104555 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 S S P O O O 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 16.1362 16.4395 14.2748 8.3521 8.3373 8.3315 5.9798 5.7334 6.0211 6.1958 6.2268 6.0969 6.2409 6.2709 6.1038 6.1043 0.8429 0.8490 0.8675 0.8974 0.8891 0.8986 0.8812 0.8812 0.8740 0.8849 0.8780 0.8681 0.8749 0.8724 0.8954 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 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 -0.1362 -0.4395 0.7252 -0.3521 -0.3373 -0.3315 0.0202 0.2666 -0.0211 -0.1958 -0.2268 -0.0969 -0.2409 -0.2709 -0.1038 -0.1043 0.1571 0.1510 0.1325 0.1026 0.1109 0.1014 0.1188 0.1188 0.1260 0.1151 0.1220 0.1319 0.1251 0.1276 0.1046 2.2286 2.0182 5.5212 2.1112 2.0585 2.0964 3.6891 3.7218 3.7490 4.0146 4.0452 3.9430 3.8735 3.9643 3.8187 3.8383 0.9915 1.0037 1.0158 1.0055 0.9890 1.0158 0.9995 0.9957 0.9987 1.0071 0.9847 0.9894 0.9906 0.9890 1.0019 2.2286 2.0182 5.5212 2.1112 2.0585 2.0964 3.6891 3.7218 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