Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 33 34 O N 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 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,13,12,14,7,9,8,10,4,5,3,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:35nO1NCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s2;s11s13;s12s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.0624,2.0104,1.2838;1.5883,2.2331,-.2392;.0245,.3645,-.4649;-1.4421,.0991,-.2056;.8738,-.8488,-.132;.5116,1.6139,.2713;-2.3602,.3157,-1.2281;1.4802,-1.0223,1.1084;-1.9043,-.3911,1.0144;1.0286,-1.8413,-1.0981;-3.7111,.0474,-1.0443;2.2285,-2.1627,1.3741;-3.2525,-.6574,1.2019;1.7734,-2.9805,-.8339;2.074,3.4762,.3278;2.2828,1.8074,-1.4406;-4.1615,-.4401,.1731;2.3793,-3.144,.4053;.1208,.5389,-1.5393;-2.0153,.6913,-2.1843;1.3763,-.2725,1.8832;-1.2111,-.5899,1.8217;.5635,-1.7156,-2.0689;-4.4076,.2154,-1.8555;2.6968,-2.2799,2.3427;-3.595,-1.0414,2.1542;1.8861,-3.7382,-1.5986;3.0912,3.354,.7022;2.0853,4.2537,-.4375;1.4438,3.8098,1.1445;1.8361,2.233,-2.3411;3.3145,2.1495,-1.3839;2.3156,.7263,-1.5389;-5.212,-.6551,.32;2.9664,-4.0291,.6125; 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 1069 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 128 Dim 796 ENuc 1274.2136860178 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 7.167e-06 Time for diagonalization 0.232 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.133 sec Total time needed 0.368 sec 8 7 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 1 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,13,12,14,7,9,8,10,4,5,3,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:35nO1NCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s2;s11s13;s12s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.0624,2.0104,1.2838;1.5883,2.2331,-.2392;.0245,.3645,-.4649;-1.4421,.0991,-.2056;.8738,-.8488,-.132;.5116,1.6139,.2713;-2.3602,.3157,-1.2281;1.4802,-1.0223,1.1084;-1.9043,-.3911,1.0144;1.0286,-1.8413,-1.0981;-3.7111,.0474,-1.0443;2.2285,-2.1627,1.3741;-3.2525,-.6574,1.2019;1.7734,-2.9805,-.8339;2.074,3.4762,.3278;2.2828,1.8074,-1.4406;-4.1615,-.4401,.1731;2.3793,-3.144,.4053;.1208,.5389,-1.5393;-2.0153,.6913,-2.1843;1.3763,-.2725,1.8832;-1.2111,-.5899,1.8217;.5635,-1.7156,-2.0689;-4.4076,.2154,-1.8555;2.6968,-2.2799,2.3427;-3.595,-1.0414,2.1542;1.8861,-3.7382,-1.5986;3.0912,3.354,.7022;2.0853,4.2537,-.4375;1.4438,3.8098,1.1445;1.8361,2.233,-2.3411;3.3145,2.1495,-1.3839;2.3156,.7263,-1.5389;-5.212,-.6551,.32;2.9664,-4.0291,.6125; 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" 222.1772999999999 AuxInfo=1/0/N:15,16,17,18,11,13,12,14,7,9,8,10,4,5,3,6,2,1/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:35nO1NCC3C3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s3;s1s2s3;s4;s5;s4;s5;s7;s8;s9;s10;s2;s2;s11s13;s12s14;s3;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;s16;s16;s17;s18;/rC:-.0624,2.0104,1.2838;1.5883,2.2331,-.2392;.0245,.3645,-.4649;-1.4421,.0991,-.2056;.8738,-.8488,-.132;.5116,1.6139,.2713;-2.3602,.3157,-1.2281;1.4802,-1.0223,1.1084;-1.9043,-.3911,1.0144;1.0286,-1.8413,-1.0981;-3.7111,.0474,-1.0443;2.2285,-2.1627,1.3741;-3.2525,-.6574,1.2019;1.7734,-2.9805,-.8339;2.074,3.4762,.3278;2.2828,1.8074,-1.4406;-4.1615,-.4401,.1731;2.3793,-3.144,.4053;.1208,.5389,-1.5393;-2.0153,.6913,-2.1843;1.3763,-.2725,1.8832;-1.2111,-.5899,1.8217;.5635,-1.7156,-2.0689;-4.4076,.2154,-1.8555;2.6968,-2.2799,2.3427;-3.595,-1.0414,2.1542;1.8861,-3.7382,-1.5986;3.0912,3.354,.7022;2.0853,4.2537,-.4375;1.4438,3.8098,1.1445;1.8361,2.233,-2.3411;3.3145,2.1495,-1.3839;2.3156,.7263,-1.5389;-5.212,-.6551,.32;2.9664,-4.0291,.6125; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 2046 GEPOL Volume 1727.8105 GEPOL Surface-area 994.7803 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -749.99391557 1274.21368602 -2024.20760158 -3546.46049914 1522.25289756 -0.03529205 -1496.56860719 746.57469162 2.00457988 64.000090512367 64.000090512367 128.000181024734 -74.682635838015 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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35.9135 35.9784 36.2090 36.2758 36.6240 36.8594 36.9251 37.5156 37.6116 37.7681 37.9884 38.0455 38.2403 38.4511 38.7380 38.7976 39.0055 39.1032 39.2307 39.2728 39.4953 39.7367 39.8005 40.0057 40.1547 40.4892 40.7635 40.9591 41.1183 41.3767 41.5330 41.7150 41.9047 42.0075 42.2236 42.4117 42.5411 42.7507 43.0442 43.1835 43.2016 43.5468 43.7309 43.8574 44.1322 44.2417 44.4644 44.6204 44.7141 44.7587 45.1404 45.1878 45.4633 45.7948 46.0136 46.3392 46.3582 46.5493 46.5631 46.8447 47.3135 47.4995 47.8299 48.0697 48.3403 48.4344 48.4833 48.7266 48.9575 49.2046 49.5064 49.5934 49.8471 50.3396 50.5174 50.9369 51.1721 51.3506 51.5172 52.1179 52.1307 52.3371 52.6466 52.7558 53.1771 53.5514 53.7126 54.3671 54.6864 54.7481 55.3534 55.8297 56.2132 56.4527 56.6492 56.9460 57.0592 57.4495 57.7200 57.9808 58.3704 58.7188 59.5207 59.6618 59.9147 60.1539 60.3043 60.5575 60.8566 61.1738 61.7577 62.6190 62.9831 63.3420 63.5362 63.9061 64.3052 64.9394 65.0770 65.5362 65.6679 66.2302 66.3557 66.9875 67.1980 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118.4253 118.6732 118.7951 118.8109 119.0868 119.1684 119.3476 119.5171 119.5476 119.6856 120.0164 120.1356 120.3250 120.5516 120.7384 120.8388 121.0825 121.1658 121.3460 121.7500 121.9766 122.5666 123.1138 123.5349 124.0784 124.3732 124.7269 125.0756 125.2340 125.6144 126.3574 126.5372 126.7503 127.1770 127.2933 128.0423 128.2146 128.6500 128.8035 129.1264 129.3616 129.6825 130.0347 130.2288 130.7391 130.8222 130.9709 131.4134 131.7396 131.9818 132.0250 132.4020 132.6026 132.6170 132.8936 133.0101 133.3518 133.8309 134.1565 134.6558 134.7171 135.1912 135.8089 136.0555 136.2197 136.7928 137.8253 138.0515 138.4107 138.6735 138.8304 139.0808 139.1899 139.6466 140.0039 140.3095 140.4307 140.9359 141.3114 141.6822 142.2987 142.6170 142.7091 143.0449 143.5156 143.8878 144.1133 144.3619 144.8183 144.8315 145.1956 145.3831 145.6967 145.8257 146.0649 146.9801 147.3963 147.9430 148.2643 148.6069 148.6933 148.8591 149.0478 149.1959 149.8905 150.0974 150.4594 150.6566 150.9611 151.2414 151.4961 151.6374 152.5069 152.8162 153.0396 153.2230 153.7456 154.0776 155.3437 155.5984 155.9774 156.1688 156.6730 156.9342 158.2135 158.4343 158.9997 159.0620 159.3534 159.4124 159.6194 160.4947 161.9593 162.7544 163.7036 164.3356 165.8694 167.5533 168.1296 168.3178 168.8781 170.5409 171.9839 172.3061 172.7160 177.3626 179.1781 183.9724 184.9193 185.2511 187.6019 189.9299 196.0521 198.2900 619.0022 624.7118 632.1566 633.0999 633.6392 634.9879 635.4245 636.8482 638.0089 638.0932 639.6237 643.2185 648.3198 649.1021 659.1403 659.5539 902.5103 1202.4261 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 33 34 O N 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 -0.561395 -0.103519 0.240338 0.025726 -0.021422 0.257990 -0.201380 -0.166153 -0.221834 -0.221371 -0.168875 -0.183149 -0.179896 -0.155880 -0.174970 -0.183048 -0.159938 -0.160783 0.112103 0.139875 0.144662 0.153615 0.142662 0.159011 0.160173 0.157912 0.160237 0.112442 0.116698 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