Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6083,-5.1221,1.1634;-1.1299,-5.6984,1.766;-1.9137,-5.709,.4652;.1187,-2.2026,.6972;1.1104,-3.9075,.3534;-2.0565,2.6615,-.7048;.9328,2.9161,.9502;.8597,3.3068,1.8267;.0043,-1.277,1.1416;-.9352,-.9156,.927;.0191,2.7374,.6608;.6974,-.6208,.7397;.2669,-3.5414,.0655;-.4188,-4.1351,.461;1.7416,3.7605,-1.6457;2.6886,3.6141,-1.7257;-1.4189,2.031,-.3538;-.8426,1.7854,-1.1117;-2.2803,-.3282,.5895;-2.7389,-.1603,1.4208;-2.055,.5652,.2338;.5138,1.3872,-2.1622;.9869,2.2501,-2.1323;.397,1.1699,-3.0925;1.6832,.3287,.1657;1.5411,1.1867,.6128;1.3806,.5058,-.7455;1.5601,3.6595,-.6951; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 580.0782162915 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.402e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6083,-5.1221,1.1634;-1.1299,-5.6984,1.766;-1.9137,-5.709,.4652;.1187,-2.2026,.6972;1.1104,-3.9075,.3534;-2.0565,2.6615,-.7048;.9328,2.9161,.9502;.8597,3.3068,1.8267;.0043,-1.277,1.1416;-.9352,-.9156,.927;.0191,2.7374,.6608;.6974,-.6208,.7397;.2669,-3.5414,.0655;-.4188,-4.1351,.461;1.7416,3.7605,-1.6457;2.6886,3.6141,-1.7257;-1.4189,2.031,-.3538;-.8426,1.7854,-1.1117;-2.2803,-.3282,.5895;-2.7389,-.1603,1.4208;-2.055,.5652,.2338;.5138,1.3872,-2.1622;.9869,2.2501,-2.1323;.397,1.1699,-3.0925;1.6832,.3287,.1657;1.5411,1.1867,.6128;1.3806,.5058,-.7455;1.5601,3.6595,-.6951; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 2016 GEPOL Volume 1061.7531 GEPOL Surface-area 865.4037 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03753767 580.07821629 -1267.11575396 -2089.66250744 822.54675348 -0.13500326 -1369.66802191 682.63048424 2.00645599 45.000031099999 45.000031099999 90.000062199998 -45.135301526536 -4.024500031386 -49.159801557922 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3197 -530.6544 -530.6001 -530.5560 -530.5454 -530.5207 -530.5184 -530.4663 -530.3190 -31.8238 -30.8396 -30.7562 -30.6265 -30.3854 -30.3448 -30.2810 -30.1284 -29.9372 -17.1485 -17.1056 -16.6929 -16.3905 -16.3493 -16.3054 -16.2525 -16.1071 -15.9766 -15.8424 -13.7160 -13.4721 -13.0912 -12.6764 -12.5929 -12.4595 -12.2840 -12.0102 -11.6725 -10.7536 -10.5031 -10.4631 -10.4394 -10.3723 -10.3141 -10.2904 -10.2011 2.7544 3.5140 4.1390 4.5300 4.7374 4.9326 5.1661 5.8774 6.2144 7.3484 7.4496 7.8009 7.9350 8.5172 8.6453 8.8984 9.2361 10.2146 10.4571 20.7509 21.5173 21.6350 22.5867 23.0204 23.2728 23.5341 23.9534 24.0270 24.5892 24.7567 25.0116 25.5033 25.8300 25.8910 26.2003 26.5934 26.9124 27.0098 27.1016 27.4171 27.7524 28.4774 28.6633 29.2242 29.6274 30.0161 30.3186 31.4303 31.5814 31.6247 31.6675 31.7162 31.8321 32.4541 32.7313 32.9787 33.5836 33.9017 34.1664 34.8887 35.5159 36.7058 37.4976 38.9751 39.1705 46.0717 46.7514 46.8391 46.8906 47.5698 47.7902 47.8737 47.9269 47.9844 48.1122 48.1696 48.1891 48.2337 48.2895 48.2982 48.3882 48.4130 48.4920 48.5541 48.6137 48.7764 49.0251 49.0441 49.5902 49.8765 50.1259 51.2613 51.6051 51.9449 52.8483 53.3287 53.5151 53.7874 54.4081 54.6328 65.0138 66.8838 67.4304 67.6409 68.4909 68.6728 69.1107 69.6180 72.0701 72.5311 73.2003 73.3417 73.5821 73.8281 74.3604 74.9134 75.2620 78.7713 79.0671 686.1752 687.2271 690.0636 691.4171 692.5279 694.4785 694.9594 695.6934 698.3469 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.865407 0.475103 0.475606 0.508010 0.473955 0.475770 -0.886402 0.474612 -0.916174 0.502819 0.467917 0.506822 -0.904432 0.477567 -0.897285 0.465320 -0.888869 0.476455 -0.903164 0.473915 0.479790 -0.895137 0.468890 0.474791 -0.917393 0.466959 0.468927 0.461035 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8654 0.5249 0.5244 0.4920 0.5260 0.5242 8.8864 0.5254 8.9162 0.4972 0.5321 0.4932 8.9044 0.5224 8.8973 0.5347 8.8889 0.5235 8.9032 0.5261 0.5202 8.8951 0.5311 0.5252 8.9174 0.5330 0.5311 0.5390 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8654 0.4751 0.4756 0.5080 0.4740 0.4758 -0.8864 0.4746 -0.9162 0.5028 0.4679 0.5068 -0.9044 0.4776 -0.8973 0.4653 -0.8889 0.4765 -0.9032 0.4739 0.4798 -0.8951 0.4689 0.4748 -0.9174 0.4670 0.4689 0.4610 1.6936 0.7587 0.7581 0.7679 0.7603 0.7592 1.6974 0.7611 1.6600 0.7749 0.7962 0.7695 1.6633 0.7965 1.6487 0.7682 1.7052 0.7927 1.6666 0.7604 0.7925 1.6928 0.8022 0.7610 1.6538 0.8030 0.7994 0.8046 1.6936 0.7587 0.7581 0.7679 0.7603 0.7592 1.6974 0.7611 1.6600 0.7749 0.7962 0.7695 1.6633 0.7965 1.6487 0.7682 1.7052 0.7927 1.6666 0.7604 0.7925 1.6928 0.8022 0.7610 1.6538 0.8030 0.7994 0.8046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7597 0.7595 0.1611 0.5315 0.2357 0.7601 0.7578 0.7586 0.6804 0.1229 0.1068 0.5389 0.5286 0.2345 0.1137 0.2395 0.6349 0.7700 0.1554 0.6982 0.6458 0.1513 0.1436 0.7605 0.6396 0.6447 0.7579 0.1132 0.6810 0.6856 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 6 27 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009802879 -686.971179894780 -0.31704 -0.23017 -0.54721 -0.19327 -0.80842 -1.00169 0.11425 0.40873 0.52298 1.25552 3.19129 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6064,-5.1214,1.1625;-1.1348,-5.701,1.7698;-1.9172,-5.7101,.4669;.1173,-2.202,.6963;1.1131,-3.9064,.3513;-2.0583,2.6614,-.705;.9313,2.915,.9503;.8575,3.306,1.8265;.0066,-1.2768,1.1425;-.9332,-.9135,.9324;.0178,2.7378,.6591;.6988,-.6216,.7378;.2684,-3.5413,.0656;-.4155,-4.1369,.4603;1.7433,3.762,-1.6441;2.6902,3.6093,-1.7222;-1.4199,2.0314,-.3545;-.8439,1.7863,-1.1128;-2.2783,-.3284,.5907;-2.7378,-.159,1.4208;-2.0554,.5645,.2319;.5127,1.3893,-2.1638;.9889,2.2503,-2.1314;.3964,1.174,-3.0944;1.6837,.3294,.1641;1.5404,1.187,.6115;1.3799,.5058,-.7468;1.5586,3.6568,-.6945; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 580.0505255245 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.403e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6064,-5.1214,1.1625;-1.1348,-5.701,1.7698;-1.9172,-5.7101,.4669;.1173,-2.202,.6963;1.1131,-3.9064,.3513;-2.0583,2.6614,-.705;.9313,2.915,.9503;.8575,3.306,1.8265;.0066,-1.2768,1.1425;-.9332,-.9135,.9324;.0178,2.7378,.6591;.6988,-.6216,.7378;.2684,-3.5413,.0656;-.4155,-4.1369,.4603;1.7433,3.762,-1.6441;2.6902,3.6093,-1.7222;-1.4199,2.0314,-.3545;-.8439,1.7863,-1.1128;-2.2783,-.3284,.5907;-2.7378,-.159,1.4208;-2.0554,.5645,.2319;.5127,1.3893,-2.1638;.9889,2.2503,-2.1314;.3964,1.174,-3.0944;1.6837,.3294,.1641;1.5404,1.187,.6115;1.3799,.5058,-.7468;1.5586,3.6568,-.6945; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 2018 GEPOL Volume 1061.6315 GEPOL Surface-area 865.3738 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03757198 580.05052552 -1267.08809751 -2089.60980315 822.52170564 -0.13500760 -1369.66315183 682.62557985 2.00646327 45.000031760298 45.000031760298 90.000063520595 -45.134658959948 -4.024441752712 -49.159100712660 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3210 -530.6582 -530.6011 -530.5532 -530.5463 -530.5226 -530.5183 -530.4656 -530.3190 -31.8248 -30.8375 -30.7476 -30.6278 -30.3835 -30.3432 -30.2785 -30.1291 -29.9364 -17.1482 -17.1061 -16.6941 -16.3921 -16.3511 -16.3044 -16.2357 -16.1065 -15.9767 -15.8401 -13.7163 -13.4724 -13.0919 -12.6758 -12.5923 -12.4581 -12.2824 -12.0081 -11.6735 -10.7529 -10.5031 -10.4607 -10.4403 -10.3731 -10.3149 -10.2887 -10.2010 2.7532 3.5111 4.1381 4.5304 4.7319 4.9315 5.1659 5.8772 6.2009 7.3489 7.4499 7.8008 7.9393 8.5186 8.6479 8.8978 9.2335 10.2140 10.4570 20.7559 21.5147 21.6386 22.5882 23.0174 23.2739 23.5288 23.9537 24.0237 24.5897 24.7595 25.0121 25.5007 25.8289 25.8894 26.1975 26.5935 26.9059 27.0094 27.1025 27.4125 27.7527 28.4818 28.6607 29.2198 29.6264 30.0103 30.3218 31.4291 31.5749 31.6184 31.6683 31.7150 31.8324 32.4500 32.7319 32.9861 33.5830 33.9018 34.1674 34.8879 35.5097 36.7130 37.5061 38.9646 39.1807 46.0687 46.7477 46.8412 46.8882 47.5763 47.7910 47.8720 47.9287 47.9816 48.1107 48.1743 48.1892 48.2347 48.2919 48.3029 48.3880 48.4109 48.4894 48.5516 48.6154 48.7777 49.0329 49.0539 49.5895 49.8750 50.1217 51.2613 51.6009 51.9528 52.8490 53.3288 53.5122 53.7879 54.4061 54.6429 64.9891 66.8969 67.4262 67.6471 68.4951 68.6786 69.1109 69.6133 72.0733 72.4717 73.1958 73.3331 73.5845 73.8176 74.3655 74.9201 75.2659 78.7701 79.0603 686.1723 687.2160 690.0647 691.4241 692.5362 694.4803 694.9530 695.6930 698.3445 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.865374 0.475131 0.475566 0.508025 0.473949 0.475776 -0.886462 0.474680 -0.916064 0.502835 0.467998 0.506814 -0.904555 0.477635 -0.897311 0.465294 -0.888853 0.476487 -0.903129 0.473911 0.479772 -0.895109 0.468686 0.474798 -0.917358 0.467007 0.468893 0.460956 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8654 0.5249 0.5244 0.4920 0.5261 0.5242 8.8865 0.5253 8.9161 0.4972 0.5320 0.4932 8.9046 0.5224 8.8973 0.5347 8.8889 0.5235 8.9031 0.5261 0.5202 8.8951 0.5313 0.5252 8.9174 0.5330 0.5311 0.5390 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8654 0.4751 0.4756 0.5080 0.4739 0.4758 -0.8865 0.4747 -0.9161 0.5028 0.4680 0.5068 -0.9046 0.4776 -0.8973 0.4653 -0.8889 0.4765 -0.9031 0.4739 0.4798 -0.8951 0.4687 0.4748 -0.9174 0.4670 0.4689 0.4610 1.6936 0.7587 0.7581 0.7678 0.7604 0.7592 1.6975 0.7610 1.6602 0.7749 0.7961 0.7695 1.6631 0.7965 1.6488 0.7682 1.7053 0.7927 1.6667 0.7604 0.7926 1.6927 0.8025 0.7610 1.6538 0.8029 0.7994 0.8048 1.6936 0.7587 0.7581 0.7678 0.7604 0.7592 1.6975 0.7610 1.6602 0.7749 0.7961 0.7695 1.6631 0.7965 1.6488 0.7682 1.7053 0.7927 1.6667 0.7604 0.7926 1.6927 0.8025 0.7610 1.6538 0.8029 0.7994 0.8048 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7597 0.7596 0.1611 0.5315 0.2356 0.7602 0.7578 0.7586 0.6802 0.1230 0.1070 0.5390 0.5287 0.2345 0.1138 0.2394 0.6349 0.7700 0.1555 0.6980 0.6458 0.1512 0.1435 0.7605 0.6397 0.6449 0.7579 0.1130 0.6809 0.6859 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 6 27 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009802299 -686.971210552521 -0.33281 -0.23182 -0.56463 -0.20440 -0.80902 -1.01343 0.11602 0.41061 0.52663 1.27404 3.23835 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6058,-5.1206,1.1627;-1.1395,-5.7031,1.7732;-1.9207,-5.7111,.4694;.1221,-2.2034,.7041;1.1157,-3.9064,.3474;-2.061,2.6617,-.7075;.9277,2.9137,.9492;.8539,3.3046,1.8254;.0076,-1.2757,1.1442;-.9311,-.915,.9253;.0145,2.7354,.6577;.7014,-.6221,.7399;.2699,-3.54,.0661;-.4129,-4.1377,.4589;1.7467,3.7611,-1.6397;2.6933,3.6023,-1.7157;-1.4215,2.0326,-.3574;-.8458,1.7876,-1.1159;-2.277,-.3267,.5928;-2.7336,-.1581,1.4242;-2.055,.5665,.2344;.5119,1.3916,-2.1669;.9857,2.2536,-2.1325;.3952,1.179,-3.098;1.6837,.33,.1615;1.5397,1.188,.6081;1.3796,.5048,-.7495;1.5595,3.6551,-.6906; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 580.0353787624 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.407e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.030 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6058,-5.1206,1.1627;-1.1395,-5.7031,1.7732;-1.9207,-5.7111,.4694;.1221,-2.2034,.7041;1.1157,-3.9064,.3474;-2.061,2.6617,-.7075;.9277,2.9137,.9492;.8539,3.3046,1.8254;.0076,-1.2757,1.1442;-.9311,-.915,.9253;.0145,2.7354,.6577;.7014,-.6221,.7399;.2699,-3.54,.0661;-.4129,-4.1377,.4589;1.7467,3.7611,-1.6397;2.6933,3.6023,-1.7157;-1.4215,2.0326,-.3574;-.8458,1.7876,-1.1159;-2.277,-.3267,.5928;-2.7336,-.1581,1.4242;-2.055,.5665,.2344;.5119,1.3916,-2.1669;.9857,2.2536,-2.1325;.3952,1.179,-3.098;1.6837,.33,.1615;1.5397,1.188,.6081;1.3796,.5048,-.7495;1.5595,3.6551,-.6906; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 2024 GEPOL Volume 1061.5960 GEPOL Surface-area 865.4130 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.03758418 580.03537876 -1267.07296294 -2089.58670821 822.51374526 -0.13492121 -1369.65992125 682.62233707 2.00646807 45.000026218537 45.000026218537 90.000052437074 -45.134213966910 -4.024386408749 -49.158600375659 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3246 -530.6615 -530.6027 -530.5538 -530.5459 -530.5227 -530.5180 -530.4637 -530.3181 -31.8271 -30.8361 -30.7405 -30.6283 -30.3817 -30.3420 -30.2764 -30.1307 -29.9349 -17.1494 -17.1075 -16.6955 -16.3930 -16.3521 -16.3059 -16.2167 -16.1051 -15.9776 -15.8385 -13.7184 -13.4731 -13.0927 -12.6772 -12.5925 -12.4562 -12.2804 -12.0062 -11.6731 -10.7533 -10.5046 -10.4592 -10.4405 -10.3729 -10.3152 -10.2900 -10.1973 2.7534 3.5069 4.1385 4.5315 4.7259 4.9310 5.1655 5.8758 6.1886 7.3489 7.4530 7.7993 7.9445 8.5200 8.6460 8.8968 9.2314 10.2103 10.4511 20.7525 21.5301 21.6341 22.5876 23.0114 23.2763 23.5244 23.9535 24.0206 24.5838 24.7520 25.0158 25.4952 25.8240 25.8883 26.2000 26.5924 26.9056 27.0078 27.0983 27.4147 27.7517 28.4793 28.6716 29.2132 29.6308 30.0128 30.3275 31.4256 31.5606 31.6123 31.6634 31.7234 31.8147 32.4487 32.7343 32.9886 33.5898 33.9046 34.1530 34.8919 35.5155 36.7192 37.5067 38.9470 39.1589 46.0635 46.7518 46.8300 46.8867 47.5800 47.7920 47.8745 47.9289 47.9844 48.1130 48.1778 48.1875 48.2362 48.2917 48.3101 48.3870 48.4102 48.4875 48.5512 48.6089 48.7756 49.0337 49.0554 49.5891 49.8736 50.1160 51.2605 51.6132 51.9516 52.8492 53.3235 53.5186 53.7959 54.4021 54.6472 64.9666 66.9002 67.4223 67.6569 68.4992 68.6845 69.1114 69.6166 72.0713 72.4207 73.1927 73.3383 73.5790 73.8171 74.3630 74.9130 75.2496 78.7684 79.0434 686.1717 687.2064 690.0564 691.4350 692.5359 694.4721 694.9417 695.6901 698.3372 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.865433 0.475077 0.475493 0.507973 0.473989 0.475852 -0.886480 0.474732 -0.915893 0.502935 0.468105 0.506839 -0.904439 0.477622 -0.897551 0.465201 -0.888798 0.476474 -0.903158 0.473917 0.479840 -0.895129 0.468556 0.474735 -0.917341 0.467058 0.468809 0.461014 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8654 0.5249 0.5245 0.4920 0.5260 0.5241 8.8865 0.5253 8.9159 0.4971 0.5319 0.4932 8.9044 0.5224 8.8976 0.5348 8.8888 0.5235 8.9032 0.5261 0.5202 8.8951 0.5314 0.5253 8.9173 0.5329 0.5312 0.5390 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8654 0.4751 0.4755 0.5080 0.4740 0.4759 -0.8865 0.4747 -0.9159 0.5029 0.4681 0.5068 -0.9044 0.4776 -0.8976 0.4652 -0.8888 0.4765 -0.9032 0.4739 0.4798 -0.8951 0.4686 0.4747 -0.9173 0.4671 0.4688 0.4610 1.6934 0.7588 0.7582 0.7680 0.7603 0.7591 1.6977 0.7610 1.6606 0.7747 0.7961 0.7695 1.6634 0.7965 1.6484 0.7683 1.7054 0.7927 1.6665 0.7604 0.7924 1.6925 0.8026 0.7611 1.6538 0.8029 0.7994 0.8048 1.6934 0.7588 0.7582 0.7680 0.7603 0.7591 1.6977 0.7610 1.6606 0.7747 0.7961 0.7695 1.6634 0.7965 1.6484 0.7683 1.7054 0.7927 1.6665 0.7604 0.7924 1.6925 0.8026 0.7611 1.6538 0.8029 0.7994 0.8048 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7598 0.7596 0.1608 0.5316 0.2357 0.7601 0.7577 0.7585 0.6798 0.1230 0.1074 0.5389 0.5291 0.2343 0.1141 0.2391 0.6352 0.7701 0.1554 0.6977 0.6459 0.1511 0.1435 0.7605 0.6398 0.6451 0.7580 0.1126 0.6807 0.6863 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 6 27 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009801608 -686.971214184354 -0.33756 -0.23312 -0.57068 -0.22220 -0.81013 -1.03233 0.11836 0.41334 0.53170 1.29386 3.28874 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6058,-5.1206,1.1627;-1.1395,-5.7031,1.7732;-1.9207,-5.7111,.4694;.1221,-2.2034,.7041;1.1157,-3.9064,.3474;-2.061,2.6617,-.7075;.9277,2.9137,.9492;.8539,3.3046,1.8254;.0076,-1.2757,1.1442;-.9311,-.915,.9253;.0145,2.7354,.6577;.7014,-.6221,.7399;.2699,-3.54,.0661;-.4129,-4.1377,.4589;1.7467,3.7611,-1.6397;2.6933,3.6023,-1.7157;-1.4215,2.0326,-.3574;-.8458,1.7876,-1.1159;-2.277,-.3267,.5928;-2.7336,-.1581,1.4242;-2.055,.5665,.2344;.5119,1.3916,-2.1669;.9857,2.2536,-2.1325;.3952,1.179,-3.098;1.6837,.33,.1615;1.5397,1.188,.6081;1.3796,.5048,-.7495;1.5595,3.6551,-.6906; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 580.0353787624 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 1 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-05 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 COSX micro iterations for RIJONX calc off 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 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.407e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6058,-5.1206,1.1627;-1.1395,-5.7031,1.7732;-1.9207,-5.7111,.4694;.1221,-2.2034,.7041;1.1157,-3.9064,.3474;-2.061,2.6617,-.7075;.9277,2.9137,.9492;.8539,3.3046,1.8254;.0076,-1.2757,1.1442;-.9311,-.915,.9253;.0145,2.7354,.6577;.7014,-.6221,.7399;.2699,-3.54,.0661;-.4129,-4.1377,.4589;1.7467,3.7611,-1.6397;2.6933,3.6023,-1.7157;-1.4215,2.0326,-.3574;-.8458,1.7876,-1.1159;-2.277,-.3267,.5928;-2.7336,-.1581,1.4242;-2.055,.5665,.2344;.5119,1.3916,-2.1669;.9857,2.2536,-2.1325;.3952,1.179,-3.098;1.6837,.33,.1615;1.5397,1.188,.6081;1.3796,.5048,-.7495;1.5595,3.6551,-.6906; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 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 2024 GEPOL Volume 1061.5960 GEPOL Surface-area 865.4130 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.03759119 580.03537876 -1267.07296995 -2089.58690188 822.51393193 -0.13492101 -1369.66032986 682.62273867 2.00646749 45.000026221064 45.000026221064 90.000052442128 -45.134225612201 -4.024386630162 -49.158612242363 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3243 -530.6683 -530.6014 -530.5545 -530.5437 -530.5217 -530.5177 -530.4631 -530.3196 -31.8272 -30.8363 -30.7423 -30.6279 -30.3818 -30.3423 -30.2767 -30.1306 -29.9348 -17.1494 -17.1078 -16.6952 -16.3927 -16.3517 -16.3066 -16.2189 -16.1048 -15.9775 -15.8386 -13.7184 -13.4727 -13.0933 -12.6778 -12.5930 -12.4561 -12.2805 -12.0066 -11.6729 -10.7533 -10.5044 -10.4613 -10.4403 -10.3730 -10.3151 -10.2899 -10.1977 2.7536 3.5058 4.1386 4.5316 4.7256 4.9308 5.1655 5.8758 6.1871 7.3489 7.4532 7.7995 7.9445 8.5200 8.6460 8.8967 9.2317 10.2103 10.4510 20.7523 21.5301 21.6341 22.5874 23.0108 23.2762 23.5242 23.9536 24.0206 24.5835 24.7520 25.0159 25.4948 25.8237 25.8882 26.1990 26.5916 26.9056 27.0076 27.0981 27.4146 27.7514 28.4792 28.6715 29.2131 29.6310 30.0130 30.3277 31.4257 31.5589 31.6103 31.6635 31.7237 31.8150 32.4484 32.7345 32.9885 33.5901 33.9047 34.1526 34.8922 35.5156 36.7192 37.5069 38.9467 39.1591 46.0636 46.7513 46.8296 46.8866 47.5786 47.7923 47.8746 47.9288 47.9843 48.1129 48.1771 48.1876 48.2363 48.2917 48.3084 48.3871 48.4104 48.4871 48.5514 48.6090 48.7757 49.0325 49.0550 49.5891 49.8737 50.1159 51.2606 51.6133 51.9511 52.8493 53.3237 53.5183 53.7959 54.4024 54.6473 64.9645 66.9001 67.4223 67.6571 68.4995 68.6841 69.1119 69.6169 72.0714 72.4185 73.1928 73.3383 73.5790 73.8172 74.3632 74.9129 75.2494 78.7682 79.0433 686.1720 687.2026 690.0562 691.4354 692.5355 694.4708 694.9429 695.6905 698.3374 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.865514 0.475091 0.475521 0.507970 0.474003 0.475848 -0.886472 0.474730 -0.915878 0.502928 0.468105 0.506840 -0.904428 0.477635 -0.897578 0.465175 -0.888783 0.476464 -0.903126 0.473913 0.479826 -0.895126 0.468570 0.474724 -0.917333 0.467057 0.468801 0.461038 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8655 0.5249 0.5245 0.4920 0.5260 0.5242 8.8865 0.5253 8.9159 0.4971 0.5319 0.4932 8.9044 0.5224 8.8976 0.5348 8.8888 0.5235 8.9031 0.5261 0.5202 8.8951 0.5314 0.5253 8.9173 0.5329 0.5312 0.5390 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8655 0.4751 0.4755 0.5080 0.4740 0.4758 -0.8865 0.4747 -0.9159 0.5029 0.4681 0.5068 -0.9044 0.4776 -0.8976 0.4652 -0.8888 0.4765 -0.9031 0.4739 0.4798 -0.8951 0.4686 0.4747 -0.9173 0.4671 0.4688 0.4610 1.6932 0.7587 0.7581 0.7680 0.7603 0.7591 1.6977 0.7610 1.6606 0.7747 0.7961 0.7695 1.6634 0.7965 1.6484 0.7683 1.7054 0.7927 1.6666 0.7604 0.7924 1.6925 0.8026 0.7611 1.6538 0.8029 0.7994 0.8048 1.6932 0.7587 0.7581 0.7680 0.7603 0.7591 1.6977 0.7610 1.6606 0.7747 0.7961 0.7695 1.6634 0.7965 1.6484 0.7683 1.7054 0.7927 1.6666 0.7604 0.7924 1.6925 0.8026 0.7611 1.6538 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