Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O C C 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 1 1 1 2 2 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 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.5083,-1.7068,.0506;1.1783,-.864,-1.996;-2.8438,-1.9449,-.5198;1.9353,1.821,-.5428;3.091,1.3293,-1.3421;2.411,.3838,-.3681;2.191,2.7235,.6397;.6346,2.1234,-1.2458;4.4841,1.7808,-1.093;1.641,-.7607,-.8805;5.5778,1.0728,-1.387;6.9501,1.6175,-1.1355;5.534,-.3015,-1.9799;.6969,-2.8528,-.2627;-.7456,-2.5359,-.0986;-1.4614,-2.4346,1.1385;-1.6389,-2.2238,-1.0663;-2.7269,-2.0739,.8274;-3.9158,-1.7539,1.6558;-4.201,-.2701,1.6863;-5.3418,.2536,1.0895;-3.3074,.6008,2.3071;-5.5911,1.6211,1.1155;-3.5532,1.965,2.3352;-4.6976,2.4804,1.7376;2.8568,1.1138,-2.3819;2.9361,.1911,.5604;1.3597,2.671,1.345;2.2838,3.7628,.3174;3.0994,2.461,1.1819;-.2202,1.9415,-.5915;.4942,1.5437,-2.1549;.6124,3.1779,-1.5278;4.6102,2.7711,-.6645;7.5076,.9716,-.4525;7.5304,1.6614,-2.0606;6.9225,2.6191,-.7071;6.0469,-.3213,-2.9448;6.0609,-1.0131,-1.3389;4.5221,-.6737,-2.1316;1.0084,-3.6113,.4529;.9197,-3.2227,-1.2633;-1.0726,-2.6121,2.1291;-1.5686,-2.173,-2.1415;-3.7208,-2.1171,2.6665;-4.7928,-2.2928,1.289;-6.0449,-.4125,.6037;-2.4123,.2067,2.7747;-6.4851,2.0129,.6478;-2.8523,2.628,2.8259;-4.8903,3.5451,1.7595; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2106.4797808765 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 8.023e-06 Time for diagonalization 0.327 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.288 sec Total time needed 0.622 sec 8 8 8 6 6 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.5083,-1.7068,.0506;1.1783,-.864,-1.996;-2.8437,-1.9449,-.5198;1.9353,1.821,-.5428;3.091,1.3293,-1.3421;2.411,.3838,-.3681;2.191,2.7235,.6397;.6346,2.1234,-1.2458;4.4841,1.7808,-1.093;1.641,-.7607,-.8805;5.5778,1.0728,-1.387;6.9501,1.6175,-1.1355;5.534,-.3015,-1.9799;.6969,-2.8528,-.2627;-.7456,-2.5359,-.0986;-1.4614,-2.4346,1.1385;-1.6389,-2.2238,-1.0663;-2.7269,-2.0739,.8274;-3.9158,-1.7539,1.6558;-4.201,-.2701,1.6863;-5.3418,.2536,1.0895;-3.3074,.6008,2.3071;-5.5911,1.6211,1.1155;-3.5532,1.965,2.3352;-4.6976,2.4804,1.7376;2.8568,1.1138,-2.3819;2.9361,.1911,.5604;1.3597,2.671,1.345;2.2838,3.7628,.3174;3.0994,2.461,1.1819;-.2202,1.9415,-.5915;.4942,1.5437,-2.1549;.6124,3.1779,-1.5278;4.6102,2.7711,-.6645;7.5076,.9716,-.4525;7.5304,1.6614,-2.0606;6.9225,2.6191,-.7071;6.0469,-.3213,-2.9448;6.0609,-1.0131,-1.3389;4.5221,-.6737,-2.1316;1.0084,-3.6113,.4529;.9197,-3.2227,-1.2633;-1.0726,-2.6121,2.1291;-1.5686,-2.173,-2.1415;-3.7208,-2.1171,2.6665;-4.7928,-2.2928,1.289;-6.0449,-.4125,.6037;-2.4123,.2067,2.7747;-6.4851,2.0129,.6478;-2.8523,2.628,2.8259;-4.8903,3.5451,1.7595; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:1.5083,-1.7068,.0506;1.1783,-.864,-1.996;-2.8438,-1.9449,-.5198;1.9353,1.821,-.5428;3.091,1.3293,-1.3421;2.411,.3838,-.3681;2.191,2.7235,.6397;.6346,2.1234,-1.2458;4.4841,1.7808,-1.093;1.641,-.7607,-.8805;5.5778,1.0728,-1.387;6.9501,1.6175,-1.1355;5.534,-.3015,-1.9799;.6969,-2.8528,-.2627;-.7456,-2.5359,-.0986;-1.4614,-2.4346,1.1385;-1.6389,-2.2238,-1.0663;-2.7269,-2.0739,.8274;-3.9158,-1.7539,1.6558;-4.201,-.2701,1.6863;-5.3418,.2536,1.0895;-3.3074,.6008,2.3071;-5.5911,1.6211,1.1155;-3.5532,1.965,2.3352;-4.6976,2.4804,1.7376;2.8568,1.1138,-2.3819;2.9361,.1911,.5604;1.3597,2.671,1.345;2.2838,3.7628,.3174;3.0994,2.461,1.1819;-.2202,1.9415,-.5915;.4942,1.5437,-2.1549;.6124,3.1779,-1.5278;4.6102,2.7711,-.6645;7.5076,.9716,-.4525;7.5304,1.6614,-2.0606;6.9225,2.6191,-.7071;6.0469,-.3213,-2.9448;6.0609,-1.0131,-1.3389;4.5221,-.6737,-2.1316;1.0084,-3.6113,.4529;.9197,-3.2227,-1.2633;-1.0726,-2.6121,2.1291;-1.5686,-2.173,-2.1415;-3.7208,-2.1171,2.6665;-4.7928,-2.2928,1.289;-6.0449,-.4125,.6037;-2.4123,.2067,2.7747;-6.4851,2.0129,.6478;-2.8523,2.628,2.8259;-4.8903,3.5451,1.7595; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3062 GEPOL Volume 2433.5034 GEPOL Surface-area 1443.9973 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1079.73995049 2106.47978088 -3186.21973136 -5652.58653490 2466.36680354 -0.02952927 -2154.60144599 1074.86149551 2.00453868 90.999960578726 90.999960578726 181.999921157451 -106.461518772748 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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39.4211 39.4546 39.6001 39.8370 39.9887 40.0413 40.1060 40.3526 40.4864 40.5502 40.7710 40.8550 40.9381 41.1487 41.2011 41.4281 41.5276 41.5502 41.9409 42.0203 42.0925 42.3010 42.3156 42.4690 42.5843 42.6496 42.8017 42.8659 43.0575 43.2285 43.2838 43.3937 43.5358 43.6350 43.7621 43.8529 43.9837 44.2258 44.4083 44.5081 44.5699 44.7056 44.8239 44.9123 45.0046 45.1271 45.3137 45.3741 45.5404 45.6240 45.7506 45.8914 45.9881 46.1034 46.2010 46.3501 46.4301 46.6022 46.8062 47.0181 47.2286 47.2940 47.3384 47.6721 47.7219 48.0350 48.0622 48.2150 48.3873 48.4614 48.6391 48.7091 49.0332 49.1916 49.3941 49.6884 49.8392 49.9824 50.0762 50.1549 50.4189 50.6161 50.6863 51.4119 51.4741 51.6417 51.8738 52.2401 52.2927 52.4871 52.9362 53.1095 53.3461 53.6477 53.9286 54.2985 54.4827 54.7363 54.9916 55.2194 55.3256 55.5991 55.8689 56.2849 56.3127 56.6756 56.8610 57.2237 57.3327 57.5002 57.6197 57.8456 58.0280 58.3285 58.5287 58.7011 58.7960 59.1524 59.3494 59.5909 59.6816 60.1265 60.3823 60.7791 61.0216 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84.7058 84.8611 84.9272 84.9926 85.1644 85.3228 85.3466 85.4078 85.4965 85.6824 85.7423 85.9730 86.0558 86.1990 86.2646 86.3335 86.5226 86.5443 86.7159 86.8101 87.0501 87.0916 87.1350 87.4489 87.5630 87.6211 87.8318 88.0738 88.2394 88.3347 88.4667 88.5054 88.6790 88.7383 88.8464 88.9604 89.1040 89.2896 89.3310 89.4559 89.5257 89.7673 89.8478 89.9735 90.1358 90.2110 90.4688 90.7628 90.7992 90.9428 91.1363 91.3165 91.3830 91.5774 91.6781 91.6870 91.9635 92.0702 92.2004 92.3674 92.4100 92.5369 92.5615 92.7508 92.8253 93.0463 93.1089 93.3236 93.4377 93.4648 93.5244 93.6613 93.6741 93.8373 93.8820 94.1350 94.1830 94.3840 94.5776 94.8005 95.0251 95.0979 95.2038 95.2424 95.4188 95.5506 95.6005 95.7512 95.8485 95.9032 95.9968 96.3620 96.6014 96.7664 96.9299 97.0344 97.1649 97.2477 97.3699 97.4776 97.5873 97.7580 97.9367 98.0044 98.1078 98.1644 98.2573 98.4307 98.5600 98.8426 98.9039 98.9437 99.0015 99.1955 99.2521 99.3786 99.5630 99.6492 99.6716 99.8032 99.9664 100.1444 100.1968 100.5990 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