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 O O N N 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 1 1 2 2 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 4 4 4 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.9849,1.0343,.8369;-1.1415,1.1187,-1.2571;2.8183,-1.4287,.2485;.0209,1.9078,.5348;2.3222,1.0196,.2466;1.9251,-.3747,-.2125;1.2988,2.0868,-.1221;2.2805,-2.716,-.1453;4.1515,-1.2798,-.3027;-3.1761,.3915,.3727;-2.9934,-1.0959,.1361;-1.0339,1.3266,-.0606;-4.3138,-1.7346,-.2693;2.4722,1.026,1.3299;3.2712,1.3195,-.2031;1.8361,-.3792,-1.3128;.9313,-.6103,.1766;1.6919,3.0662,.1514;1.1385,2.1097,-1.1988;.0247,1.9363,1.544;2.914,-3.521,.2292;2.1993,-2.8378,-1.2361;1.2847,-2.8575,.277;4.6193,-.3567,.0366;4.1681,-1.2806,-1.4036;4.7848,-2.1001,.0369;-3.5542,.8881,-.5238;-3.9027,.5561,1.1686;-2.2491,-1.2687,-.6435;-2.6168,-1.5665,1.0476;-4.1933,-2.803,-.4462;-5.0719,-1.6129,.5061;-4.7049,-1.2919,-1.1869; 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 857 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 104 Dim 683 ENuc 858.7365762540 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 1.020e-04 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.085 sec Total time needed 0.256 sec 8 8 7 7 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 1 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.9849,1.0343,.8369;-1.1415,1.1187,-1.2571;2.8183,-1.4287,.2485;.0209,1.9078,.5348;2.3222,1.0196,.2466;1.9251,-.3747,-.2125;1.2988,2.0868,-.1221;2.2805,-2.716,-.1453;4.1515,-1.2798,-.3027;-3.176,.3915,.3727;-2.9934,-1.0959,.1361;-1.0339,1.3266,-.0606;-4.3138,-1.7346,-.2693;2.4722,1.026,1.3299;3.2712,1.3195,-.2031;1.8361,-.3792,-1.3128;.9313,-.6103,.1766;1.6919,3.0662,.1514;1.1385,2.1097,-1.1988;.0247,1.9363,1.544;2.914,-3.521,.2292;2.1993,-2.8378,-1.2361;1.2847,-2.8575,.277;4.6193,-.3567,.0366;4.1681,-1.2806,-1.4036;4.7848,-2.1001,.0369;-3.5542,.8881,-.5238;-3.9027,.5561,1.1686;-2.2491,-1.2687,-.6435;-2.6168,-1.5665,1.0476;-4.1933,-2.803,-.4462;-5.0719,-1.6129,.5061;-4.7049,-1.2919,-1.1869; 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" 168.10849999999994 AuxInfo=1/0/N:13,8,9,11,5,7,6,10,12,4,3,2,1/E:(2,3)/CRV:9.3,12.1/rA:33nOO1NNCCCCCCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s4s5;s3;s3;s1;s10;s1s2s4;s11;s5;s5;s6;s6;s7;s7;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s13;s13;s13;/rC:-1.9849,1.0343,.8369;-1.1415,1.1187,-1.2571;2.8183,-1.4287,.2485;.0209,1.9078,.5348;2.3222,1.0196,.2466;1.9251,-.3747,-.2125;1.2988,2.0868,-.1221;2.2805,-2.716,-.1453;4.1515,-1.2798,-.3027;-3.1761,.3915,.3727;-2.9934,-1.0959,.1361;-1.0339,1.3266,-.0606;-4.3138,-1.7346,-.2693;2.4722,1.026,1.3299;3.2712,1.3195,-.2031;1.8361,-.3792,-1.3128;.9313,-.6103,.1766;1.6919,3.0662,.1514;1.1385,2.1097,-1.1988;.0247,1.9363,1.544;2.914,-3.521,.2292;2.1993,-2.8378,-1.2361;1.2847,-2.8575,.277;4.6193,-.3567,.0366;4.1681,-1.2806,-1.4036;4.7848,-2.1001,.0369;-3.5542,.8881,-.5238;-3.9027,.5561,1.1686;-2.2491,-1.2687,-.6435;-2.6168,-1.5665,1.0476;-4.1933,-2.803,-.4462;-5.0719,-1.6129,.5061;-4.7049,-1.2919,-1.1869; 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 2006 GEPOL Volume 1422.7433 GEPOL Surface-area 894.7965 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -615.06025865 858.73657625 -1473.79683490 -2539.35516971 1065.55833480 -0.02630507 -1227.26251088 612.20225224 2.00466840 52.000029474954 52.000029474954 104.000058949908 -59.909552493409 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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123.6172 124.0689 124.6877 125.5142 125.7960 126.3883 126.5936 126.8527 127.3320 127.6059 128.2534 128.5063 128.5865 128.8738 129.2414 129.9295 130.1556 130.5038 130.8370 131.3007 131.6120 131.8473 132.1636 132.4713 132.9289 133.6021 133.9557 134.5210 134.7349 134.9457 135.1695 135.4566 135.8441 136.0009 136.3307 136.6179 136.9546 137.0905 137.7056 137.8122 138.1449 138.1919 138.6739 139.3842 139.5515 140.0367 140.3466 140.7038 141.3191 141.6237 141.6987 142.1101 142.4295 142.7328 143.3631 143.8130 144.0325 144.3962 144.7469 145.1850 145.4399 145.6287 145.7532 146.2511 146.2867 146.7987 147.0565 147.5443 148.1267 148.5507 148.5588 148.7547 148.8374 149.0633 149.4899 149.6762 149.8785 150.2928 150.3240 150.9229 151.4680 151.6893 152.1707 152.4306 152.5278 152.8626 153.1056 153.1972 153.5988 153.9669 154.1988 154.3168 154.6685 155.0683 155.2916 155.5130 155.6576 155.9115 156.1241 156.6671 156.7637 157.4063 157.4625 158.1039 158.3109 158.3468 158.4759 158.7091 158.9881 159.5264 159.7725 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H H H H 8.3397 8.5659 7.2278 7.2314 6.0680 6.1220 6.0530 6.1943 6.2011 5.9658 6.0932 5.4901 6.2736 0.9336 0.9262 0.9310 0.9114 0.8931 0.9032 0.8270 0.8990 0.9228 0.9017 0.8986 0.9215 0.8983 0.9094 0.8881 0.9353 0.9352 0.9064 0.9165 0.9159 8.0000 8.0000 7.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3397 -0.5659 -0.2278 -0.2314 -0.0680 -0.1220 -0.0530 -0.1943 -0.2011 0.0342 -0.0932 0.5099 -0.2736 0.0664 0.0738 0.0690 0.0886 0.1069 0.0968 0.1730 0.1010 0.0772 0.0983 0.1014 0.0785 0.1017 0.0906 0.1119 0.0647 0.0648 0.0936 0.0835 0.0841 2.0677 1.9255 2.9090 3.1886 3.7836 3.9599 3.9069 3.9289 3.9279 3.8378 3.8562 4.3143 3.9506 1.0261 1.0202 1.0101 1.0003 1.0023 1.0207 1.0156 0.9951 1.0039 0.9973 0.9948 1.0036 0.9944 1.0140 0.9997 1.0247 1.0117 1.0024 1.0014 1.0007 2.0677 1.9255 2.9090 3.1886 3.7836 3.9599 3.9069 3.9289 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