Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5221,-1.8352,-.566;-.5741,-2.5875,-.979;1.6524,-2.6267,-.3799;.8105,-.8456,-1.5263;.162,-1.2213,.7482;.8309,-.532,1.1374;-.8255,-.8598,.8412;.2434,1.1352,-1.644;-2.9121,.0839,-2.1824;-2.1603,-.3871,.9965;-2.4515,-.0561,.121;1.7738,.476,1.6717;1.3098,1.3176,1.4599;-2.1046,.4214,1.566;2.5323,.4396,1.0466;-.2979,1.9294,-1.5451;-1.2121,1.5867,-1.5368;-2.8153,.7133,-1.4584;-3.6204,1.2435,-1.474;.2606,2.6153,.9758;.0477,2.413,.0284;.6196,3.5086,.9891;3.7665,.2367,-.2178;3.1828,.1299,-.9827;4.0557,-.6658,-.0382;-1.8936,1.8559,2.4507;-1.5233,1.5709,3.2924;-1.1282,2.2229,1.9579; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.9563832603 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 1.927e-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 0.019 sec Total time needed 0.030 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5221,-1.8352,-.566;-.5741,-2.5875,-.979;1.6524,-2.6267,-.3799;.8105,-.8456,-1.5263;.162,-1.2213,.7482;.8309,-.532,1.1374;-.8255,-.8598,.8412;.2434,1.1352,-1.644;-2.9121,.0839,-2.1824;-2.1603,-.3871,.9965;-2.4515,-.0561,.121;1.7738,.476,1.6717;1.3098,1.3176,1.4599;-2.1046,.4214,1.566;2.5323,.4396,1.0466;-.2979,1.9294,-1.5451;-1.2121,1.5867,-1.5368;-2.8153,.7133,-1.4584;-3.6204,1.2435,-1.474;.2606,2.6153,.9758;.0477,2.413,.0284;.6196,3.5086,.9891;3.7665,.2367,-.2178;3.1828,.1299,-.9827;4.0557,-.6658,-.0382;-1.8936,1.8559,2.4507;-1.5233,1.5709,3.2924;-1.1282,2.2229,1.9579; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1974 GEPOL Volume 1270.1346 GEPOL Surface-area 941.8884 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31400263 938.95638326 -1873.27038589 -3166.21149274 1292.94110685 -0.08546213 -1862.80058586 928.48658323 2.00627626 55.999903084573 55.999903084573 111.999806169146 -59.249654558765 -5.082919714976 -64.332574273740 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7566 -681.5602 -681.5397 -530.9432 -530.9264 -530.5967 -530.4522 -530.2834 -530.2354 -530.1997 -530.1662 -192.2348 -35.6129 -34.3338 -34.2939 -31.2700 -30.8720 -30.6108 -30.5208 -30.3217 -30.0700 -29.8004 -29.7838 -17.6053 -17.2269 -16.4843 -16.3508 -16.1976 -16.1495 -16.0615 -16.0127 -15.9558 -15.7460 -15.2300 -14.9641 -13.5340 -13.3945 -13.2712 -12.9191 -12.8827 -12.6037 -12.4312 -12.2224 -12.1877 -12.0707 -11.8940 -11.5712 -11.4917 -11.2473 -10.6610 -10.3715 -10.3208 -10.1954 -10.1335 -10.0912 -10.0411 2.7263 3.4551 3.9698 4.8192 5.2256 5.8081 6.0502 6.4417 6.6048 6.8394 7.6037 7.8514 7.9623 8.5786 8.7985 9.2623 9.5568 9.8051 10.2402 10.8142 11.7150 12.9231 13.8097 14.7938 21.7553 22.2689 22.5068 22.9596 23.2038 23.4816 24.0355 24.4676 24.7292 24.9342 25.1685 25.4113 26.0411 26.4418 26.5507 26.9246 27.3193 27.5657 27.7464 28.1005 28.5295 28.9434 29.2406 29.7614 30.1895 30.3936 30.5882 30.9446 31.1820 31.3062 31.6485 32.0623 32.1622 32.3231 32.4909 32.8423 32.9370 33.1141 33.3454 33.6169 33.9362 34.4867 34.8382 35.0129 35.4227 35.7199 36.2598 36.4377 36.7600 37.1200 37.5395 38.0370 38.4113 39.0961 40.9674 41.8432 42.3760 45.0540 45.9152 45.9615 47.3263 47.4972 47.6952 47.8068 47.8404 48.0244 48.0462 48.0894 48.2111 48.2681 48.3387 48.4078 48.5378 48.5505 48.6263 48.7162 48.7583 48.8205 48.8885 49.0925 49.2264 49.5561 49.9557 50.5489 51.8729 52.1867 52.4376 52.6259 53.1204 53.3703 53.9852 54.4623 54.9183 56.0710 57.3383 60.6433 64.9187 64.9508 66.7387 67.0255 68.0382 68.6243 69.3451 69.6330 69.8883 71.1953 71.2376 72.3972 72.4433 74.0789 74.4093 75.0647 75.7789 75.9258 77.4299 80.8374 82.6877 87.9815 88.6607 88.9863 270.2240 687.3339 688.4821 689.4562 693.3540 694.2225 695.9634 697.1434 699.2613 890.3736 891.1008 899.1190 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.711129 -0.399481 -0.397386 -0.409838 -0.824250 0.518578 0.526984 0.460312 0.485449 -0.942570 0.473239 -0.940385 0.469845 0.467672 0.464274 -0.916905 0.465781 -0.847438 0.485840 -0.896976 0.477231 0.474287 -0.867919 0.469815 0.471817 -0.909330 0.462029 0.468192 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2889 9.3995 9.3974 9.4098 8.8243 0.4814 0.4730 0.5397 0.5146 8.9426 0.5268 8.9404 0.5302 0.5323 0.5357 8.9169 0.5342 8.8474 0.5142 8.8970 0.5228 0.5257 8.8679 0.5302 0.5282 8.9093 0.5380 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7111 -0.3995 -0.3974 -0.4098 -0.8243 0.5186 0.5270 0.4603 0.4854 -0.9426 0.4732 -0.9404 0.4698 0.4677 0.4643 -0.9169 0.4658 -0.8474 0.4858 -0.8970 0.4772 0.4743 -0.8679 0.4698 0.4718 -0.9093 0.4620 0.4682 3.6555 0.9969 1.0007 0.9984 1.7998 0.7549 0.7407 0.7948 0.7486 1.6259 0.7968 1.6288 0.8032 0.8108 0.8093 1.6360 0.8026 1.7570 0.7486 1.7002 0.7968 0.7604 1.6876 0.7705 0.7624 1.6417 0.7707 0.8033 3.6555 0.9969 1.0007 0.9984 1.7998 0.7549 0.7407 0.7948 0.7486 1.6259 0.7968 1.6288 0.8032 0.8108 0.8093 1.6360 0.8026 1.7570 0.7486 1.7002 0.7968 0.7604 1.6876 0.7705 0.7624 1.6417 0.7707 0.8033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9620 0.9658 0.8849 0.7762 0.4952 0.4703 0.2531 0.2640 0.7338 0.7475 0.6699 0.6340 0.1241 0.6557 0.6628 0.1443 0.1757 0.1456 0.6866 0.1738 0.1158 0.7474 0.6197 0.7580 0.1370 0.7541 0.7617 0.7721 0.6642 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011667291 -934.231010704503 -5.99014 4.60485 -1.38529 21.36129 -17.96588 3.39541 7.36414 -7.96428 -0.60014 3.71591 9.44509 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5217,-1.8388,-.5593;-.561,-2.6054,-.9705;1.6591,-2.6169,-.3807;.7935,-.8497,-1.5224;.1619,-1.2256,.7534;.8314,-.5332,1.1397;-.825,-.8609,.8443;.2397,1.1407,-1.6373;-2.9098,.0884,-2.186;-2.1588,-.3875,.9953;-2.4468,-.0555,.12;1.7704,.4763,1.6672;1.3057,1.3198,1.4643;-2.1044,.4206,1.5661;2.5259,.4434,1.0399;-.2977,1.9366,-1.5468;-1.2123,1.5962,-1.5404;-2.812,.7151,-1.4608;-3.6155,1.2463,-1.4756;.2579,2.6171,.9742;.0491,2.4166,.0259;.6161,3.5104,.9902;3.7643,.2249,-.215;3.1917,.1375,-.986;4.0561,-.6788,-.0509;-1.8953,1.8539,2.4524;-1.5227,1.5685,3.2927;-1.1318,2.2226,1.958; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.2242458348 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 1.921e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.030 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5217,-1.8388,-.5593;-.561,-2.6054,-.9705;1.6591,-2.6169,-.3807;.7935,-.8497,-1.5224;.1619,-1.2256,.7534;.8314,-.5332,1.1397;-.825,-.8609,.8443;.2397,1.1407,-1.6373;-2.9098,.0884,-2.186;-2.1588,-.3875,.9953;-2.4468,-.0555,.12;1.7704,.4763,1.6672;1.3057,1.3198,1.4643;-2.1044,.4206,1.5661;2.5259,.4434,1.0399;-.2977,1.9366,-1.5468;-1.2123,1.5962,-1.5404;-2.812,.7151,-1.4608;-3.6155,1.2463,-1.4756;.2579,2.6171,.9742;.0491,2.4166,.0259;.6161,3.5104,.9902;3.7643,.2249,-.215;3.1917,.1375,-.986;4.0561,-.6788,-.0509;-1.8953,1.8539,2.4524;-1.5227,1.5685,3.2927;-1.1318,2.2226,1.958; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1971 GEPOL Volume 1269.2265 GEPOL Surface-area 942.2052 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31407067 939.22424583 -1873.53831651 -3166.76159055 1293.22327404 -0.08560946 -1862.83368280 928.51961212 2.00624053 55.999921661202 55.999921661202 111.999843322404 -59.254293174778 -5.083438048669 -64.337731223447 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.7260 -681.5432 -681.5217 -530.9384 -530.9169 -530.5632 -530.4480 -530.2843 -530.2313 -530.1966 -530.1687 -192.1856 -35.6251 -34.3268 -34.2905 -31.2699 -30.8776 -30.6183 -30.5288 -30.3287 -30.0822 -29.8052 -29.7895 -17.5992 -17.2203 -16.4880 -16.3514 -16.2040 -16.1530 -16.0917 -16.0311 -15.9613 -15.7543 -15.2350 -14.9642 -13.5392 -13.3960 -13.2758 -12.9173 -12.8761 -12.5996 -12.4175 -12.2275 -12.1797 -12.0641 -11.8789 -11.5690 -11.4784 -11.2423 -10.6603 -10.3721 -10.3187 -10.1937 -10.1359 -10.0938 -10.0433 2.7339 3.4707 3.9751 4.8230 5.2390 5.8128 6.0614 6.4626 6.6217 6.8629 7.6119 7.8563 7.9689 8.5823 8.8197 9.2719 9.5542 9.8112 10.2557 10.8332 11.7745 12.9647 13.8447 14.8915 21.7531 22.2674 22.5392 22.9696 23.2203 23.4730 24.0267 24.4772 24.7291 24.9467 25.1759 25.4178 26.0412 26.4538 26.5641 26.9364 27.3208 27.5745 27.7316 28.0925 28.5275 28.9332 29.2459 29.7611 30.1859 30.4148 30.5903 30.9652 31.1870 31.3110 31.6480 32.0595 32.1500 32.3162 32.4817 32.8429 32.9295 33.1137 33.3401 33.6130 33.9400 34.4857 34.8548 35.0319 35.4446 35.7447 36.2823 36.4336 36.7587 37.1861 37.5558 38.0493 38.3582 39.0554 40.9774 41.8517 42.3918 45.0751 46.0677 46.1574 47.3279 47.5087 47.6907 47.8122 47.8387 48.0238 48.0426 48.0882 48.2070 48.2643 48.3357 48.3989 48.5359 48.5561 48.6338 48.7151 48.7512 48.8315 49.0288 49.0791 49.2280 49.5678 49.9651 50.5336 51.8821 52.2051 52.4381 52.6408 53.1249 53.3933 53.9834 54.4510 54.9419 56.1211 57.4224 60.7905 64.9565 65.0208 66.8666 67.0838 68.0373 68.6091 69.3791 69.6507 69.9518 71.2073 71.2884 72.4611 72.5159 74.0776 74.4269 75.0872 75.8278 75.9366 77.4748 80.8780 82.8171 88.0223 88.8195 89.0782 270.3669 687.3497 688.4879 689.4594 693.3508 694.2280 695.9621 697.1502 699.2781 890.4548 891.2099 899.1960 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.704537 -0.397103 -0.395863 -0.409316 -0.824010 0.518934 0.527030 0.460122 0.485313 -0.942387 0.473281 -0.940361 0.470073 0.467768 0.464920 -0.916480 0.465718 -0.847379 0.485655 -0.897129 0.477152 0.474142 -0.867635 0.470041 0.471817 -0.909114 0.462114 0.468159 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2955 9.3971 9.3959 9.4093 8.8240 0.4811 0.4730 0.5399 0.5147 8.9424 0.5267 8.9404 0.5299 0.5322 0.5351 8.9165 0.5343 8.8474 0.5143 8.8971 0.5228 0.5259 8.8676 0.5300 0.5282 8.9091 0.5379 0.5318 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7045 -0.3971 -0.3959 -0.4093 -0.8240 0.5189 0.5270 0.4601 0.4853 -0.9424 0.4733 -0.9404 0.4701 0.4678 0.4649 -0.9165 0.4657 -0.8474 0.4857 -0.8971 0.4772 0.4741 -0.8676 0.4700 0.4718 -0.9091 0.4621 0.4682 3.6644 0.9997 1.0021 0.9981 1.8002 0.7542 0.7404 0.7949 0.7487 1.6260 0.7968 1.6290 0.8031 0.8107 0.8087 1.6365 0.8027 1.7569 0.7487 1.6999 0.7969 0.7605 1.6878 0.7698 0.7626 1.6421 0.7706 0.8033 3.6644 0.9997 1.0021 0.9981 1.8002 0.7542 0.7404 0.7949 0.7487 1.6260 0.7968 1.6290 0.8031 0.8107 0.8087 1.6365 0.8027 1.7569 0.7487 1.6999 0.7969 0.7605 1.6878 0.7698 0.7626 1.6421 0.7706 0.8033 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9655 0.9675 0.8868 0.7779 0.4939 0.4701 0.2537 0.2639 0.7343 0.7476 0.6702 0.6338 0.1237 0.6557 0.6623 0.1442 0.1758 0.1454 0.6869 0.1740 0.1158 0.7476 0.6196 0.7582 0.1366 0.7545 0.7617 0.7720 0.6646 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011661817 -934.231117423704 -5.98841 4.61313 -1.37528 21.41685 -17.98364 3.43321 7.31893 -7.92359 -0.60466 3.74752 9.52545 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5225,-1.8488,-.5475;-.537,-2.6452,-.9504;1.6765,-2.5999,-.3793;.7577,-.8553,-1.5142;.1612,-1.2379,.7636;.8303,-.5373,1.1447;-.8253,-.8684,.8496;.2359,1.1523,-1.6292;-2.9036,.0982,-2.1931;-2.155,-.3873,.9942;-2.4385,-.0531,.119;1.7603,.4763,1.6576;1.3021,1.3215,1.4486;-2.1021,.4195,1.5675;2.5198,.4326,1.0364;-.2955,1.9523,-1.5498;-1.2114,1.6161,-1.5481;-2.8047,.7208,-1.4653;-3.6068,1.2532,-1.478;.2522,2.6232,.9733;.0399,2.4279,.0249;.6082,3.5172,.9926;3.7639,.2087,-.2106;3.2096,.1571,-.9956;4.0504,-.7001,-.0693;-1.8985,1.851,2.4557;-1.523,1.5652,3.2945;-1.1377,2.2232,1.9603; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 939.1445336733 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 1.913e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5225,-1.8488,-.5475;-.537,-2.6452,-.9504;1.6765,-2.5999,-.3793;.7577,-.8553,-1.5142;.1612,-1.2379,.7636;.8303,-.5373,1.1447;-.8253,-.8684,.8496;.2359,1.1523,-1.6292;-2.9036,.0982,-2.1931;-2.155,-.3873,.9942;-2.4385,-.0531,.119;1.7603,.4763,1.6576;1.3021,1.3215,1.4486;-2.1021,.4195,1.5675;2.5198,.4326,1.0364;-.2955,1.9523,-1.5498;-1.2114,1.6161,-1.5481;-2.8047,.7208,-1.4653;-3.6068,1.2532,-1.478;.2522,2.6232,.9733;.0399,2.4279,.0249;.6082,3.5172,.9926;3.7639,.2087,-.2106;3.2096,.1571,-.9956;4.0504,-.7001,-.0693;-1.8985,1.851,2.4557;-1.523,1.5652,3.2945;-1.1377,2.2232,1.9603; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1972 GEPOL Volume 1268.4603 GEPOL Surface-area 943.4510 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31404268 939.14453367 -1873.45857636 -3166.65780214 1293.19922578 -0.08588663 -1862.86847957 928.55443689 2.00620277 55.999966025189 55.999966025189 111.999932050378 -59.258361231000 -5.083870849235 -64.342232080235 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6744 -681.5347 -681.5169 -530.9144 -530.8983 -530.5779 -530.4436 -530.2950 -530.2410 -530.2248 -530.1768 -192.1423 -35.6322 -34.3162 -34.2871 -31.2553 -30.8801 -30.6249 -30.5357 -30.3387 -30.0976 -29.8122 -29.7981 -17.5838 -17.1933 -16.4890 -16.3582 -16.2034 -16.1578 -16.1329 -16.0520 -15.9670 -15.7596 -15.2403 -14.9587 -13.5470 -13.3950 -13.2805 -12.9192 -12.8622 -12.5979 -12.4058 -12.2324 -12.1764 -12.0583 -11.8628 -11.5731 -11.4649 -11.2263 -10.6601 -10.3790 -10.3199 -10.1921 -10.1421 -10.1012 -10.0481 2.7367 3.4779 3.9781 4.8206 5.2479 5.8086 6.0705 6.4705 6.6300 6.8761 7.6203 7.8571 7.9568 8.5726 8.8453 9.2687 9.5396 9.8215 10.2737 10.8521 11.8363 13.0010 13.8612 14.9814 21.7538 22.2719 22.5544 22.9687 23.2316 23.4764 24.0139 24.4731 24.7302 24.9578 25.1784 25.4142 26.0478 26.4549 26.5615 26.9315 27.3352 27.5727 27.7123 28.0826 28.5104 28.9210 29.2400 29.7537 30.2079 30.4390 30.5844 30.9551 31.2018 31.3097 31.6438 32.0555 32.1172 32.3195 32.4650 32.8477 32.9350 33.1193 33.3168 33.6022 33.9345 34.4888 34.8685 35.0509 35.4715 35.7848 36.2616 36.4251 36.7342 37.2570 37.5424 38.0499 38.2247 39.0019 40.9849 41.8565 42.3977 45.1393 46.1662 46.3750 47.3262 47.5194 47.6790 47.8172 47.8409 48.0244 48.0375 48.0884 48.1992 48.2565 48.3287 48.3849 48.5265 48.5721 48.6340 48.7035 48.7386 48.8175 49.0414 49.1598 49.2282 49.5651 49.9739 50.5329 51.8993 52.2402 52.4426 52.6664 53.1295 53.4217 53.9622 54.4137 54.9439 56.1740 57.5170 60.9376 64.9752 65.0625 67.0248 67.1387 67.9795 68.5734 69.4123 69.6558 70.0097 71.1981 71.3296 72.4951 72.5853 74.0850 74.3946 75.1085 75.8168 75.9183 77.5306 80.9331 82.9614 88.0664 89.0070 89.0932 270.5037 687.3419 688.4533 689.4443 693.3202 694.2159 695.9536 697.1528 699.3119 890.5056 891.3306 899.2730 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696936 -0.394576 -0.394641 -0.409077 -0.823341 0.519388 0.526982 0.459782 0.485176 -0.942381 0.473279 -0.940677 0.470516 0.468032 0.466228 -0.915937 0.465752 -0.847489 0.485434 -0.897112 0.477164 0.474009 -0.868303 0.471056 0.472241 -0.908845 0.462305 0.468101 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3031 9.3946 9.3946 9.4091 8.8233 0.4806 0.4730 0.5402 0.5148 8.9424 0.5267 8.9407 0.5295 0.5320 0.5338 8.9159 0.5342 8.8475 0.5146 8.8971 0.5228 0.5260 8.8683 0.5289 0.5278 8.9088 0.5377 0.5319 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6969 -0.3946 -0.3946 -0.4091 -0.8233 0.5194 0.5270 0.4598 0.4852 -0.9424 0.4733 -0.9407 0.4705 0.4680 0.4662 -0.9159 0.4658 -0.8475 0.4854 -0.8971 0.4772 0.4740 -0.8683 0.4711 0.4722 -0.9088 0.4623 0.4681 3.6746 1.0025 1.0032 0.9974 1.8014 0.7527 0.7399 0.7950 0.7489 1.6256 0.7967 1.6287 0.8029 0.8105 0.8075 1.6372 0.8026 1.7565 0.7488 1.6998 0.7968 0.7606 1.6872 0.7680 0.7626 1.6426 0.7704 0.8033 3.6746 1.0025 1.0032 0.9974 1.8014 0.7527 0.7399 0.7950 0.7489 1.6256 0.7967 1.6287 0.8029 0.8105 0.8075 1.6372 0.8026 1.7565 0.7488 1.6998 0.7968 0.7606 1.6872 0.7680 0.7626 1.6426 0.7704 0.8033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9693 0.9684 0.8895 0.7805 0.4917 0.4705 0.2547 0.2632 0.7353 0.7478 0.6708 0.6333 0.1231 0.6548 0.6612 0.1447 0.1761 0.1451 0.6871 0.1742 0.1157 0.7478 0.6194 0.7583 0.1363 0.7549 0.7609 0.7718 0.6650 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011643146 -934.231205269498 -5.99429 4.63414 -1.36015 21.52705 -18.03866 3.48839 7.21006 -7.84202 -0.63196 3.79714 9.65156 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5264,-1.8648,-.5344;-.5053,-2.7002,-.9301;1.7019,-2.5834,-.3736;.7212,-.8647,-1.5048;.1587,-1.2582,.7765;.8253,-.5464,1.1514;-.8273,-.8826,.8547;.2295,1.1678,-1.6245;-2.8969,.1123,-2.1997;-2.1512,-.3866,.994;-2.4302,-.0489,.1191;1.7475,.4727,1.6418;1.2889,1.3195,1.4383;-2.0976,.4184,1.5703;2.5076,.4286,1.0212;-.296,1.9728,-1.5553;-1.2135,1.6412,-1.556;-2.798,.7305,-1.468;-3.6,1.2632,-1.478;.2449,2.6317,.9712;.0368,2.4431,.0203;.5997,3.5261,.9976;3.7697,.19,-.2001;3.2416,.1887,-1.0085;4.0362,-.7298,-.0896;-1.9016,1.8493,2.459;-1.5226,1.5657,3.297;-1.1444,2.2266,1.9623; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 938.1519362791 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 1.911e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.047 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5264,-1.8648,-.5344;-.5053,-2.7002,-.9301;1.7019,-2.5834,-.3736;.7212,-.8647,-1.5048;.1587,-1.2582,.7765;.8253,-.5464,1.1514;-.8273,-.8826,.8547;.2295,1.1678,-1.6245;-2.8969,.1123,-2.1997;-2.1512,-.3866,.994;-2.4302,-.0489,.1191;1.7475,.4727,1.6418;1.2889,1.3195,1.4383;-2.0976,.4184,1.5703;2.5076,.4286,1.0212;-.296,1.9728,-1.5553;-1.2135,1.6412,-1.556;-2.798,.7305,-1.468;-3.6,1.2632,-1.478;.2449,2.6317,.9712;.0368,2.4431,.0203;.5997,3.5261,.9976;3.7697,.19,-.2001;3.2416,.1887,-1.0085;4.0362,-.7298,-.0896;-1.9016,1.8493,2.459;-1.5226,1.5657,3.297;-1.1444,2.2266,1.9623; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1965 GEPOL Volume 1269.1293 GEPOL Surface-area 946.2493 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31375823 938.15193628 -1872.46569451 -3164.73365145 1292.26795694 -0.08637193 -1862.84497162 928.53121340 2.00622763 56.000017733771 56.000017733771 112.000035467543 -59.256056010186 -5.083652059082 -64.339708069268 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 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6419 -681.5130 -681.5012 -530.9063 -530.8821 -530.5558 -530.4397 -530.2960 -530.2421 -530.2389 -530.1810 -192.1221 -35.6107 -34.2890 -34.2676 -31.2398 -30.8739 -30.6096 -30.5178 -30.3377 -30.0997 -29.8149 -29.7965 -17.5613 -17.1589 -16.4823 -16.3592 -16.1844 -16.1560 -16.1210 -16.0590 -15.9713 -15.7553 -15.2282 -14.9316 -13.5518 -13.3906 -13.2804 -12.9131 -12.8351 -12.5828 -12.3876 -12.2338 -12.1649 -12.0487 -11.8372 -11.5752 -11.4484 -11.2187 -10.6554 -10.3688 -10.3152 -10.1864 -10.1441 -10.1056 -10.0504 2.7323 3.4756 3.9738 4.8111 5.2464 5.7886 6.0741 6.4490 6.6298 6.8727 7.6184 7.8418 7.9149 8.5630 8.8601 9.2689 9.5206 9.8181 10.2789 10.8428 11.8594 13.0077 13.8139 14.9892 21.7720 22.2697 22.5601 22.9575 23.2354 23.4736 23.9959 24.4644 24.7194 24.9664 25.1781 25.4110 26.0442 26.4563 26.5511 26.9164 27.3488 27.5679 27.6955 28.0708 28.4882 28.9034 29.2580 29.7536 30.2141 30.4543 30.5999 30.9553 31.1991 31.3112 31.6481 32.0633 32.0685 32.3190 32.4420 32.8331 32.9538 33.1366 33.2859 33.5878 33.9278 34.4761 34.8701 35.0655 35.4928 35.8279 36.1700 36.4533 36.6822 37.2877 37.4922 37.9834 38.1321 38.9566 40.9877 41.8411 42.3777 45.1670 46.1413 46.5175 47.3140 47.5267 47.6620 47.8208 47.8690 48.0296 48.0317 48.0906 48.1908 48.2460 48.3425 48.3709 48.5129 48.5749 48.6322 48.6898 48.7231 48.8057 48.9886 49.1861 49.2306 49.5451 49.9803 50.5319 51.9063 52.2444 52.4230 52.6958 53.1398 53.4402 53.9339 54.3740 54.9637 56.1851 57.5640 60.9914 64.9711 65.0151 67.0531 67.1249 67.8702 68.5296 69.4056 69.6513 70.0110 71.1685 71.3884 72.4547 72.5150 74.0348 74.3594 75.1322 75.8093 75.9067 77.5519 80.9439 83.0205 88.0270 88.9839 89.1304 270.5193 687.3225 688.4181 689.4265 693.2894 694.2047 695.9350 697.1613 699.3188 890.4703 891.3888 899.2639 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.694940 -0.394330 -0.395067 -0.410215 -0.823618 0.520042 0.526975 0.459097 0.484995 -0.942252 0.473058 -0.940844 0.470954 0.468194 0.467344 -0.914755 0.465750 -0.847401 0.485190 -0.897180 0.476993 0.473853 -0.867390 0.471552 0.472110 -0.908494 0.462445 0.468053 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3051 9.3943 9.3951 9.4102 8.8236 0.4800 0.4730 0.5409 0.5150 8.9423 0.5269 8.9408 0.5290 0.5318 0.5327 8.9148 0.5343 8.8474 0.5148 8.8972 0.5230 0.5261 8.8674 0.5284 0.5279 8.9085 0.5376 0.5319 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6949 -0.3943 -0.3951 -0.4102 -0.8236 0.5200 0.5270 0.4591 0.4850 -0.9423 0.4731 -0.9408 0.4710 0.4682 0.4673 -0.9148 0.4657 -0.8474 0.4852 -0.8972 0.4770 0.4739 -0.8674 0.4716 0.4721 -0.9085 0.4624 0.4681 3.6777 1.0029 1.0025 0.9952 1.8019 0.7509 0.7395 0.7950 0.7490 1.6253 0.7969 1.6284 0.8028 0.8103 0.8066 1.6384 0.8026 1.7564 0.7490 1.6995 0.7969 0.7608 1.6883 0.7665 0.7632 1.6432 0.7703 0.8034 3.6777 1.0029 1.0025 0.9952 1.8019 0.7509 0.7395 0.7950 0.7490 1.6253 0.7969 1.6284 0.8028 0.8103 0.8066 1.6384 0.8026 1.7564 0.7490 1.6995 0.7969 0.7608 1.6883 0.7665 0.7632 1.6432 0.7703 0.8034 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9701 0.9668 0.8916 0.7824 0.4891 0.4712 0.2557 0.2622 0.7371 0.7480 0.6716 0.6329 0.1225 0.6542 0.6595 0.1449 0.1764 0.1456 0.6871 0.1744 0.1159 0.7481 0.6194 0.7585 0.1358 0.7561 0.7603 0.7717 0.6655 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011606572 -934.231184589245 -6.04438 4.68817 -1.35620 21.70746 -18.13015 3.57731 7.07937 -7.74745 -0.66808 3.88366 9.87147 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5308,-1.8708,-.533;-.4964,-2.7111,-.9325;1.7078,-2.5863,-.3664;.728,-.8708,-1.5027;.157,-1.2648,.7776;.8231,-.5512,1.1516;-.8281,-.8866,.8531;.2297,1.1724,-1.6279;-2.897,.1181,-2.1984;-2.1508,-.3859,.994;-2.4303,-.0469,.1195;1.7432,.4698,1.6377;1.2854,1.3165,1.4317;-2.0958,.4184,1.5709;2.5053,.4239,1.0187;-.2965,1.9771,-1.5567;-1.214,1.6451,-1.5568;-2.7986,.7359,-1.466;-3.6016,1.2676,-1.4749;.244,2.6338,.9712;.0341,2.4476,.0201;.5996,3.5279,.9992;3.7674,.1944,-.2038;3.2387,.184,-1.0077;4.0341,-.7232,-.0869;-1.9012,1.8502,2.4594;-1.5221,1.5691,3.2983;-1.1446,2.2287,1.9628; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 937.7206646349 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 1.913e-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 0.012 sec Total time needed 0.027 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5308,-1.8708,-.533;-.4964,-2.7111,-.9325;1.7078,-2.5863,-.3664;.728,-.8708,-1.5027;.157,-1.2648,.7776;.8231,-.5512,1.1516;-.8281,-.8866,.8531;.2297,1.1724,-1.6279;-2.897,.1181,-2.1984;-2.1508,-.3859,.994;-2.4303,-.0469,.1195;1.7432,.4698,1.6377;1.2854,1.3165,1.4317;-2.0958,.4184,1.5709;2.5053,.4239,1.0187;-.2965,1.9771,-1.5567;-1.214,1.6451,-1.5568;-2.7986,.7359,-1.466;-3.6016,1.2676,-1.4749;.244,2.6338,.9712;.0341,2.4476,.0201;.5996,3.5279,.9992;3.7674,.1944,-.2038;3.2387,.184,-1.0077;4.0341,-.7232,-.0869;-1.9012,1.8502,2.4594;-1.5221,1.5691,3.2983;-1.1446,2.2287,1.9628; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1968 GEPOL Volume 1269.3033 GEPOL Surface-area 946.2827 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31367527 937.72066463 -1872.03433990 -3163.87139765 1291.83705775 -0.08643236 -1862.85450170 928.54082644 2.00621712 56.000019117105 56.000019117105 112.000038234210 -59.256805682162 -5.083597313621 -64.340402995783 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 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-10.1066 -10.0492 2.7298 3.4814 3.9758 4.8065 5.2380 5.7858 6.0716 6.4572 6.6296 6.8758 7.6146 7.8389 7.9183 8.5588 8.8506 9.2637 9.5162 9.8141 10.2777 10.8387 11.8403 13.0149 13.8020 14.9825 21.7804 22.2713 22.5533 22.9558 23.2245 23.4797 23.9889 24.4673 24.7184 24.9640 25.1829 25.4120 26.0465 26.4665 26.5609 26.9226 27.3564 27.5652 27.6928 28.0673 28.4802 28.9052 29.2498 29.7527 30.2219 30.4416 30.5923 30.9479 31.1910 31.3078 31.6497 32.0426 32.0698 32.3142 32.4393 32.8236 32.9512 33.1401 33.2775 33.5776 33.9340 34.4665 34.8673 35.0625 35.4972 35.8220 36.1811 36.4570 36.6688 37.2941 37.4870 37.9960 38.1365 38.9575 40.9888 41.8362 42.3584 45.1526 46.1235 46.5197 47.3096 47.5208 47.6566 47.8197 47.8556 48.0291 48.0316 48.0909 48.1901 48.2414 48.3309 48.3630 48.5089 48.5705 48.6290 48.6875 48.7217 48.8020 48.9772 49.1769 49.2304 49.5280 49.9810 50.5373 51.9065 52.2205 52.4109 52.6967 53.1370 53.4342 53.9281 54.3588 54.9653 56.1647 57.5590 60.9601 64.9624 65.0760 67.0164 67.1315 67.8327 68.5273 69.4096 69.6378 69.9975 71.1559 71.3801 72.4735 72.5827 74.0206 74.3375 75.1288 75.7814 75.8903 77.5370 80.9292 82.9928 88.0149 88.9618 89.1338 270.4954 687.3089 688.4269 689.4193 693.2837 694.1907 695.9252 697.1662 699.3069 890.4602 891.3783 899.2528 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696205 -0.394888 -0.395454 -0.410206 -0.824389 0.520161 0.526901 0.458956 0.485036 -0.942197 0.472950 -0.940594 0.470918 0.468126 0.467469 -0.914399 0.465893 -0.847432 0.485252 -0.897168 0.477044 0.473897 -0.867986 0.471645 0.472335 -0.908520 0.462408 0.468036 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3038 9.3949 9.3955 9.4102 8.8244 0.4798 0.4731 0.5410 0.5150 8.9422 0.5271 8.9406 0.5291 0.5319 0.5325 8.9144 0.5341 8.8474 0.5147 8.8972 0.5230 0.5261 8.8680 0.5284 0.5277 8.9085 0.5376 0.5320 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6962 -0.3949 -0.3955 -0.4102 -0.8244 0.5202 0.5269 0.4590 0.4850 -0.9422 0.4729 -0.9406 0.4709 0.4681 0.4675 -0.9144 0.4659 -0.8474 0.4853 -0.8972 0.4770 0.4739 -0.8680 0.4716 0.4723 -0.9085 0.4624 0.4680 3.6762 1.0023 1.0019 0.9951 1.8013 0.7505 0.7397 0.7947 0.7490 1.6253 0.7970 1.6286 0.8028 0.8104 0.8064 1.6387 0.8025 1.7565 0.7490 1.6996 0.7968 0.7607 1.6879 0.7665 0.7630 1.6431 0.7703 0.8034 3.6762 1.0023 1.0019 0.9951 1.8013 0.7505 0.7397 0.7947 0.7490 1.6253 0.7970 1.6286 0.8028 0.8104 0.8064 1.6387 0.8025 1.7565 0.7490 1.6996 0.7968 0.7607 1.6879 0.7665 0.7630 1.6431 0.7703 0.8034 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9695 0.9662 0.8925 0.7815 0.4889 0.4715 0.2557 0.2620 0.7381 0.7480 0.6718 0.6331 0.1225 0.6542 0.6594 0.1449 0.1763 0.1455 0.6868 0.1743 0.1161 0.7480 0.6195 0.7585 0.1359 0.7560 0.7601 0.7718 0.6655 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011596436 -934.231219833050 -6.09938 4.73307 -1.36632 21.76303 -18.17577 3.58726 7.06639 -7.73194 -0.66556 3.89592 9.90265 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5414,-1.8855,-.5289;-.4779,-2.7321,-.9376;1.7189,-2.597,-.3483;.7459,-.8863,-1.4964;.154,-1.2793,.7799;.8194,-.562,1.151;-.8287,-.8949,.8499;.2307,1.1827,-1.6357;-2.899,.1306,-2.1939;-2.1493,-.3847,.9936;-2.4299,-.0435,.1203;1.7324,.4639,1.6305;1.2749,1.3104,1.4237;-2.092,.4186,1.5716;2.4966,.4183,1.0131;-.2981,1.9856,-1.5605;-1.2152,1.6514,-1.5586;-2.8004,.7478,-1.4606;-3.6048,1.2779,-1.4673;.2414,2.6383,.9697;.0302,2.4554,.0182;.5992,3.5314,1.0005;3.7626,.1991,-.2013;3.243,.1969,-1.0112;4.0215,-.722,-.0926;-1.9002,1.8529,2.4602;-1.5202,1.5759,3.3002;-1.1449,2.2329,1.9629; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.8132927802 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 1.917e-02 Time for diagonalization 0.013 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 0.027 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5414,-1.8855,-.5289;-.4779,-2.7321,-.9376;1.7189,-2.597,-.3483;.7459,-.8863,-1.4964;.154,-1.2793,.7799;.8194,-.562,1.151;-.8287,-.8949,.8499;.2307,1.1827,-1.6357;-2.899,.1306,-2.1939;-2.1493,-.3847,.9936;-2.4299,-.0435,.1203;1.7324,.4639,1.6305;1.2749,1.3104,1.4237;-2.092,.4186,1.5716;2.4966,.4183,1.0131;-.2981,1.9856,-1.5605;-1.2152,1.6514,-1.5586;-2.8004,.7478,-1.4606;-3.6048,1.2779,-1.4673;.2414,2.6383,.9697;.0302,2.4554,.0182;.5992,3.5314,1.0005;3.7626,.1991,-.2013;3.243,.1969,-1.0112;4.0215,-.722,-.0926;-1.9002,1.8529,2.4602;-1.5202,1.5759,3.3002;-1.1449,2.2329,1.9629; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1973 GEPOL Volume 1269.7845 GEPOL Surface-area 946.8999 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31347009 936.81329278 -1871.12676287 -3162.06983445 1290.94307158 -0.08673065 -1862.84783055 928.53436045 2.00622390 56.000023114400 56.000023114400 112.000046228800 -59.255871284094 -5.083403612618 -64.339274896712 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 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-10.1084 -10.0467 2.7223 3.4829 3.9755 4.7942 5.2206 5.7753 6.0691 6.4493 6.6318 6.8731 7.6212 7.8284 7.9024 8.5573 8.8374 9.2629 9.5101 9.8082 10.2825 10.8351 11.8060 13.0333 13.7833 14.9821 21.7973 22.2698 22.5350 22.9524 23.1972 23.4850 23.9786 24.4710 24.7171 24.9581 25.1903 25.4156 26.0480 26.4733 26.5717 26.9244 27.3735 27.5622 27.6915 28.0689 28.4641 28.9121 29.2598 29.7550 30.2237 30.4162 30.5748 30.9467 31.1629 31.3082 31.6532 31.9863 32.0821 32.3037 32.4308 32.8028 32.9494 33.1445 33.2662 33.5654 33.9305 34.4463 34.8621 35.0598 35.5073 35.8184 36.1936 36.4709 36.6517 37.2912 37.4640 38.0118 38.1343 38.9579 40.9880 41.8213 42.3192 45.1450 46.1108 46.5306 47.3033 47.5141 47.6530 47.8179 47.8611 48.0259 48.0330 48.0930 48.1916 48.2352 48.3380 48.3568 48.5036 48.5627 48.6326 48.6814 48.7186 48.8008 48.9624 49.1805 49.2314 49.5057 49.9841 50.5408 51.9132 52.1598 52.3977 52.7050 53.1342 53.4308 53.9247 54.3381 54.9908 56.1323 57.5643 60.9059 64.9492 65.0781 66.9711 67.1641 67.7737 68.5304 69.4384 69.6172 69.9849 71.1332 71.4091 72.4457 72.5719 73.9924 74.3163 75.1546 75.7521 75.8569 77.5209 80.9172 82.9459 88.0111 88.9466 89.1504 270.4702 687.2829 688.4339 689.4088 693.2820 694.1723 695.9088 697.1776 699.3005 890.4662 891.3730 899.2532 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696503 -0.395290 -0.395837 -0.409593 -0.825479 0.520432 0.526596 0.458500 0.485092 -0.942241 0.472770 -0.940931 0.470897 0.467930 0.467821 -0.913386 0.466204 -0.847418 0.485376 -0.897082 0.477039 0.473976 -0.867364 0.471524 0.472289 -0.908677 0.462297 0.468049 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3035 9.3953 9.3958 9.4096 8.8255 0.4796 0.4734 0.5415 0.5149 8.9422 0.5272 8.9409 0.5291 0.5321 0.5322 8.9134 0.5338 8.8474 0.5146 8.8971 0.5230 0.5260 8.8674 0.5285 0.5277 8.9087 0.5377 0.5320 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6965 -0.3953 -0.3958 -0.4096 -0.8255 0.5204 0.5266 0.4585 0.4851 -0.9422 0.4728 -0.9409 0.4709 0.4679 0.4678 -0.9134 0.4662 -0.8474 0.4854 -0.8971 0.4770 0.4740 -0.8674 0.4715 0.4723 -0.9087 0.4623 0.4680 3.6761 1.0020 1.0013 0.9954 1.8004 0.7498 0.7401 0.7942 0.7489 1.6250 0.7971 1.6280 0.8029 0.8106 0.8062 1.6394 0.8022 1.7567 0.7489 1.6996 0.7967 0.7607 1.6891 0.7665 0.7630 1.6427 0.7705 0.8033 3.6761 1.0020 1.0013 0.9954 1.8004 0.7498 0.7401 0.7942 0.7489 1.6250 0.7971 1.6280 0.8029 0.8106 0.8062 1.6394 0.8022 1.7567 0.7489 1.6996 0.7967 0.7607 1.6891 0.7665 0.7630 1.6427 0.7705 0.8033 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9692 0.9654 0.8960 0.7797 0.4884 0.4727 0.2556 0.2611 0.7407 0.7479 0.6720 0.6336 0.1226 0.6543 0.6582 0.1447 0.1759 0.1464 0.6861 0.1739 0.1165 0.7479 0.6198 0.7584 0.1359 0.7562 0.7601 0.7719 0.6654 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 12 19 13 25 14 22 15 16 15 20 16 17 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011573068 -934.231237166921 -6.21945 4.84049 -1.37896 21.90797 -18.27986 3.62811 7.00582 -7.69957 -0.69375 3.94284 10.02191 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5414,-1.8855,-.5289;-.4779,-2.7321,-.9376;1.7189,-2.597,-.3483;.7459,-.8863,-1.4964;.154,-1.2793,.7799;.8194,-.562,1.151;-.8287,-.8949,.8499;.2307,1.1827,-1.6357;-2.899,.1306,-2.1939;-2.1493,-.3847,.9936;-2.4299,-.0435,.1203;1.7324,.4639,1.6305;1.2749,1.3104,1.4237;-2.092,.4186,1.5716;2.4966,.4183,1.0131;-.2981,1.9856,-1.5605;-1.2152,1.6514,-1.5586;-2.8004,.7478,-1.4606;-3.6048,1.2779,-1.4673;.2414,2.6383,.9697;.0302,2.4554,.0182;.5992,3.5314,1.0005;3.7626,.1991,-.2013;3.243,.1969,-1.0112;4.0215,-.722,-.0926;-1.9002,1.8529,2.4602;-1.5202,1.5759,3.3002;-1.1449,2.2329,1.9629; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 936.8132927802 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 1.917e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.026 sec 0 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 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.5414,-1.8855,-.5289;-.4779,-2.7321,-.9376;1.7189,-2.597,-.3483;.7459,-.8863,-1.4964;.154,-1.2793,.7799;.8194,-.562,1.151;-.8287,-.8949,.8499;.2307,1.1827,-1.6357;-2.899,.1306,-2.1939;-2.1493,-.3847,.9936;-2.4299,-.0435,.1203;1.7324,.4639,1.6305;1.2749,1.3104,1.4237;-2.092,.4186,1.5716;2.4966,.4183,1.0131;-.2981,1.9856,-1.5605;-1.2152,1.6514,-1.5586;-2.8004,.7478,-1.4606;-3.6048,1.2779,-1.4673;.2414,2.6383,.9697;.0302,2.4554,.0182;.5992,3.5314,1.0005;3.7626,.1991,-.2013;3.243,.1969,-1.0112;4.0215,-.722,-.0926;-1.9002,1.8529,2.4602;-1.5202,1.5759,3.3002;-1.1449,2.2329,1.9629; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1973 GEPOL Volume 1269.7845 GEPOL Surface-area 946.8999 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -934.31342009 936.81329278 -1871.12671287 -3162.06689836 1290.94018549 -0.08672996 -1862.84454442 928.53112434 2.00622736 56.000023117262 56.000023117262 112.000046234525 -59.255779648674 -5.083400872001 -64.339180520675 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 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-10.1082 -10.0465 2.7227 3.4834 3.9757 4.7945 5.2211 5.7758 6.0694 6.4502 6.6320 6.8733 7.6217 7.8288 7.9028 8.5576 8.8380 9.2630 9.5101 9.8084 10.2832 10.8359 11.8070 13.0336 13.7836 14.9824 21.7978 22.2700 22.5355 22.9527 23.1976 23.4848 23.9793 24.4715 24.7181 24.9582 25.1907 25.4165 26.0483 26.4741 26.5721 26.9249 27.3737 27.5629 27.6920 28.0695 28.4646 28.9124 29.2609 29.7557 30.2240 30.4172 30.5758 30.9480 31.1636 31.3086 31.6538 31.9874 32.0827 32.3041 32.4311 32.8032 32.9500 33.1448 33.2666 33.5657 33.9305 34.4468 34.8625 35.0602 35.5075 35.8186 36.1945 36.4716 36.6520 37.2913 37.4643 38.0123 38.1349 38.9580 40.9890 41.8226 42.3204 45.1460 46.1115 46.5311 47.3043 47.5150 47.6539 47.8186 47.8617 48.0265 48.0334 48.0935 48.1921 48.2356 48.3394 48.3578 48.5045 48.5629 48.6331 48.6826 48.7193 48.8011 48.9629 49.1809 49.2320 49.5067 49.9842 50.5410 51.9138 52.1609 52.3991 52.7055 53.1345 53.4311 53.9255 54.3388 54.9911 56.1327 57.5653 60.9074 64.9498 65.0799 66.9716 67.1649 67.7748 68.5306 69.4386 69.6173 69.9854 71.1333 71.4086 72.4463 72.5738 73.9931 74.3169 75.1539 75.7522 75.8570 77.5223 80.9187 82.9474 88.0117 88.9472 89.1504 270.4699 687.2855 688.4388 689.4108 693.2838 694.1755 695.9100 697.1759 699.3061 890.4698 891.3730 899.2554 -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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696401 -0.395290 -0.395856 -0.409530 -0.825321 0.520406 0.526563 0.458459 0.485079 -0.942259 0.472765 -0.941016 0.470920 0.467928 0.467832 -0.913314 0.466178 -0.847388 0.485365 -0.897077 0.477028 0.473978 -0.867246 0.471485 0.472237 -0.908670 0.462291 0.468048 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3036 9.3953 9.3959 9.4095 8.8253 0.4796 0.4734 0.5415 0.5149 8.9423 0.5272 8.9410 0.5291 0.5321 0.5322 8.9133 0.5338 8.8474 0.5146 8.8971 0.5230 0.5260 8.8672 0.5285 0.5278 8.9087 0.5377 0.5320 5.0000 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