Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3401,-1.104,1.4537;.1071,-.9136,.0863;-.631,-2.0103,1.9567;1.6039,-1.6957,1.6269;.2453,.1928,2.098;.3437,.145,3.0545;-1.2058,1.193,1.4886;.1042,.5731,-2.6645;-1.8098,1.7721,.9821;-.8093,2.437,.056;-2.8052,-2.3414,-.0612;-3.6268,-2.3749,.4409;-2.2506,1.176,.3378;-2.1144,-2.3129,.6141;-.6078,1.2461,-2.5339;-1.3664,.7678,-2.1427;3.1774,-.0092,-.8754;4.1157,.0267,-1.0921;3.0877,-.7439,-.2547;-2.7503,.181,-1.0715;-2.7727,-.7508,-.7523;-3.6457,.3747,-1.3675;1.9778,1.956,.6737;2.4763,1.3305,.1103;1.4975,1.3836,1.3017;-.0753,2.7382,-.6056;.804,2.4504,-.1546;-.2298,2.1326,-1.45;1.3547,-.571,-2.9126;2.0336,-.3798,-2.2382;.9504,-1.3966,-2.618; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.5169143182 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 2.113e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3401,-1.104,1.4537;.1071,-.9136,.0863;-.631,-2.0103,1.9567;1.6039,-1.6957,1.6269;.2453,.1928,2.098;.3437,.145,3.0545;-1.2058,1.193,1.4886;.1042,.5731,-2.6645;-1.8098,1.7721,.9821;-.8093,2.437,.056;-2.8052,-2.3414,-.0612;-3.6268,-2.3749,.4409;-2.2506,1.176,.3378;-2.1144,-2.3129,.6141;-.6078,1.2461,-2.5339;-1.3664,.7678,-2.1427;3.1774,-.0092,-.8754;4.1157,.0267,-1.0921;3.0877,-.7439,-.2547;-2.7503,.181,-1.0715;-2.7727,-.7508,-.7523;-3.6457,.3747,-1.3675;1.9778,1.956,.6737;2.4763,1.3305,.1103;1.4975,1.3836,1.3017;-.0753,2.7382,-.6056;.804,2.4504,-.1546;-.2298,2.1326,-1.45;1.3547,-.571,-2.9126;2.0336,-.3798,-2.2382;.9504,-1.3966,-2.618; 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 2180 GEPOL Volume 1377.9786 GEPOL Surface-area 1009.6098 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60966752 1099.51691432 -2110.12658184 -3592.47674080 1482.35015896 -0.07886368 -2014.87793232 1004.26826480 2.00631445 61.000230572458 61.000230572458 122.000461144917 -64.254694942073 -5.532058836366 -69.786753778439 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3919 -681.2541 -681.2508 -531.2820 -530.9390 -530.4615 -530.4102 -530.3571 -530.2979 -530.2643 -530.2478 -530.0383 -191.6653 -35.2545 -33.9622 -33.9167 -31.7744 -30.8885 -30.5983 -30.4119 -30.2889 -30.1787 -30.0520 -29.8339 -29.6320 -17.0584 -17.0280 -16.6774 -16.5163 -16.2231 -16.2030 -16.1699 -16.0773 -16.0150 -15.9962 -15.6361 -14.9107 -14.7333 -13.5170 -13.2913 -13.1278 -12.9531 -12.7037 -12.6879 -12.4529 -12.4049 -12.3413 -12.0578 -11.8945 -11.7236 -11.6187 -11.2158 -10.8791 -10.6283 -10.3852 -10.3058 -10.2457 -10.1898 -10.1588 -10.0896 -9.8680 2.7637 3.4422 4.1512 4.4701 4.8225 5.4851 5.8965 6.1699 6.6149 6.6822 7.5970 7.8208 7.8481 8.4895 8.5929 8.9067 9.2677 9.4887 9.6570 10.0428 10.3045 11.0005 12.8850 13.3661 13.9686 15.4567 20.3020 21.4011 22.9303 23.1085 23.1323 23.4288 24.0256 24.2000 24.3897 24.6603 25.0786 25.3289 25.4339 25.7162 26.1376 26.1985 26.7664 26.8254 27.0154 27.1258 27.6209 27.8538 28.5236 28.6202 29.2205 29.4867 29.6190 30.2164 30.3760 30.6145 30.9907 31.2818 31.3299 31.7241 31.9363 32.1812 32.3607 32.6635 32.7404 33.1373 33.4548 33.5349 33.7602 34.4160 34.6431 34.6962 34.8579 35.2595 35.8620 36.1640 36.3774 36.7801 37.2587 37.4977 37.7312 38.0437 38.6918 39.5604 40.1877 40.4941 40.8910 41.7724 45.5051 46.3710 46.6614 47.0002 47.0310 47.2657 47.4940 47.8224 47.8796 47.9997 48.0614 48.1967 48.2051 48.2610 48.3877 48.3939 48.4604 48.5422 48.5979 48.6560 48.7661 48.9290 49.0806 49.3007 49.3743 49.5691 49.6692 49.7175 50.2462 51.1101 51.2438 51.8696 52.3895 52.9756 53.1055 53.6124 53.8160 54.1976 54.7752 55.4813 56.4366 57.3131 63.2356 64.7534 66.3992 66.7060 67.0201 67.8466 68.0120 68.7908 69.2079 69.7189 70.6944 71.7750 72.7245 73.1908 73.2180 73.7010 73.9342 74.3404 74.5761 74.8615 75.4183 77.8898 78.7705 84.6443 87.5640 89.1738 89.2572 270.6247 687.5225 688.1740 690.9460 693.2989 694.4093 694.6826 695.5365 696.3358 698.6248 890.7671 891.2741 899.3714 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.687574 -0.420953 -0.424921 -0.414423 -0.761740 0.475223 0.477859 0.469958 -0.930999 0.491450 -0.890722 0.469240 0.466862 0.471619 -0.938911 0.467669 -0.851031 0.486174 0.482013 -0.894564 0.474272 0.470909 -0.926387 0.470751 0.476839 -0.908659 0.498206 0.501686 -0.904038 0.466956 0.462088 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3124 9.4210 9.4249 9.4144 8.7617 0.5248 0.5221 0.5300 8.9310 0.5085 8.8907 0.5308 0.5331 0.5284 8.9389 0.5323 8.8510 0.5138 0.5180 8.8946 0.5257 0.5291 8.9264 0.5292 0.5232 8.9087 0.5018 0.4983 8.9040 0.5330 0.5379 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6876 -0.4210 -0.4249 -0.4144 -0.7617 0.4752 0.4779 0.4700 -0.9310 0.4915 -0.8907 0.4692 0.4669 0.4716 -0.9389 0.4677 -0.8510 0.4862 0.4820 -0.8946 0.4743 0.4709 -0.9264 0.4708 0.4768 -0.9087 0.4982 0.5017 -0.9040 0.4670 0.4621 3.6857 0.9709 0.9799 0.9849 1.8898 0.7549 0.7913 0.8085 1.6407 0.7871 1.6601 0.7649 0.8059 0.7881 1.6259 0.8025 1.7540 0.7489 0.7587 1.6965 0.7999 0.7627 1.6465 0.7996 0.7910 1.6713 0.7805 0.7729 1.6476 0.8023 0.7730 3.6857 0.9709 0.9799 0.9849 1.8898 0.7549 0.7913 0.8085 1.6407 0.7871 1.6601 0.7649 0.8059 0.7881 1.6259 0.8025 1.7540 0.7489 0.7587 1.6965 0.7999 0.7627 1.6465 0.7996 0.7910 1.6713 0.7805 0.7729 1.6476 0.8023 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9103 0.8727 0.9335 0.8806 0.7465 0.1127 0.1079 0.6733 0.6388 0.1674 0.2422 0.6667 0.5455 0.7661 0.7099 0.1557 0.1365 0.6780 0.2586 0.1203 0.7473 0.7347 0.1248 0.1196 0.6403 0.7613 0.6743 0.6777 0.2353 0.5448 0.5138 0.6813 0.7688 0 1 0 2 0 3 0 4 4 5 4 6 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 23 16 29 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013412715 -1010.514009044157 -3.77539 3.61164 -0.16376 11.49413 -12.05479 -0.56066 -11.97703 12.01163 0.03460 0.58511 1.48723 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3401,-1.1044,1.4541;.1088,-.9173,.087;-.6282,-2.0132,1.9577;1.605,-1.6936,1.6276;.2444,.1926,2.0967;.3434,.1464,3.0531;-1.2077,1.1945,1.4882;.1048,.572,-2.6659;-1.8113,1.7726,.9808;-.8087,2.4374,.0566;-2.8108,-2.3429,-.0601;-3.6305,-2.3699,.444;-2.2501,1.1753,.3363;-2.1183,-2.3135,.6131;-.6064,1.2459,-2.5337;-1.365,.7663,-2.144;3.1759,-.0107,-.8731;4.1128,.0374,-1.0939;3.0995,-.7525,-.2614;-2.7511,.1789,-1.0715;-2.7782,-.7521,-.7503;-3.6447,.3765,-1.3697;1.9773,1.9578,.6754;2.4765,1.3329,.1114;1.499,1.3834,1.3035;-.075,2.7376,-.6051;.8046,2.4541,-.152;-.2269,2.1285,-1.4472;1.3549,-.5715,-2.9137;2.0302,-.3789,-2.2355;.9542,-1.3969,-2.622; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.3114442891 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 2.114e-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 0.010 sec Total time needed 0.025 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3401,-1.1044,1.4541;.1088,-.9173,.087;-.6282,-2.0132,1.9577;1.605,-1.6936,1.6276;.2444,.1926,2.0967;.3434,.1464,3.0531;-1.2077,1.1945,1.4882;.1048,.572,-2.6659;-1.8113,1.7726,.9808;-.8087,2.4374,.0566;-2.8108,-2.3429,-.0601;-3.6305,-2.3699,.444;-2.2501,1.1753,.3363;-2.1183,-2.3135,.6131;-.6064,1.2459,-2.5337;-1.365,.7663,-2.144;3.1759,-.0107,-.8731;4.1128,.0374,-1.0939;3.0995,-.7525,-.2614;-2.7511,.1789,-1.0715;-2.7782,-.7521,-.7503;-3.6447,.3765,-1.3697;1.9773,1.9578,.6754;2.4765,1.3329,.1114;1.499,1.3834,1.3035;-.075,2.7376,-.6051;.8046,2.4541,-.152;-.2269,2.1285,-1.4472;1.3549,-.5715,-2.9137;2.0302,-.3789,-2.2355;.9542,-1.3969,-2.622; 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 2185 GEPOL Volume 1377.9941 GEPOL Surface-area 1010.2985 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60953816 1099.31144429 -2109.92098245 -3592.07829897 1482.15731652 -0.07903736 -2014.89118236 1004.28164421 2.00630092 61.000227626465 61.000227626465 122.000455252930 -64.256421999548 -5.532136710453 -69.788558710001 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 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-16.1691 -16.0804 -16.0144 -16.0036 -15.6366 -14.9064 -14.7328 -13.5174 -13.2991 -13.1277 -12.9526 -12.7063 -12.6868 -12.4513 -12.4044 -12.3429 -12.0598 -11.8978 -11.7177 -11.6159 -11.2081 -10.8776 -10.6315 -10.3842 -10.3041 -10.2483 -10.1923 -10.1604 -10.0922 -9.8671 2.7672 3.4418 4.1538 4.4715 4.8321 5.4879 5.9056 6.1677 6.6161 6.6768 7.6001 7.8243 7.8423 8.4859 8.5916 8.8973 9.2674 9.4860 9.6530 10.0416 10.3044 10.9992 12.8980 13.3752 13.9639 15.4695 20.2995 21.4017 22.9294 23.1069 23.1429 23.4220 24.0303 24.2002 24.3936 24.6649 25.0743 25.3382 25.4341 25.7206 26.1455 26.2104 26.7873 26.8317 27.0253 27.1314 27.6358 27.8607 28.5279 28.6226 29.2222 29.4935 29.6208 30.2087 30.3762 30.6090 30.9870 31.2892 31.3287 31.7286 31.9424 32.1766 32.3578 32.6475 32.7374 33.1312 33.4391 33.5313 33.7573 34.4163 34.6392 34.6940 34.8582 35.2505 35.8530 36.1639 36.3689 36.7814 37.2478 37.5028 37.7411 38.0490 38.6901 39.5314 40.1739 40.4852 40.8970 41.7787 45.5010 46.3852 46.6953 47.0014 47.0428 47.2657 47.4985 47.8168 47.8806 47.9918 48.0597 48.1918 48.2008 48.2559 48.3813 48.3937 48.4546 48.5412 48.5979 48.6507 48.7687 48.9256 49.0744 49.3192 49.3950 49.5699 49.6751 49.7176 50.2311 51.1155 51.2341 51.8647 52.3933 52.9656 53.1090 53.6213 53.8067 54.1969 54.7787 55.4742 56.4203 57.3327 63.2732 64.7727 66.4093 66.6906 67.0054 67.8573 68.0622 68.7910 69.1881 69.7168 70.6852 71.7881 72.7489 73.1980 73.2170 73.7069 73.9593 74.3376 74.5510 74.8668 75.4028 77.9044 78.7783 84.6652 87.5515 89.2154 89.2629 270.6487 687.5199 688.1648 690.9379 693.2925 694.4015 694.6793 695.5359 696.3207 698.6297 890.7814 891.2854 899.3709 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.686156 -0.420189 -0.425064 -0.414654 -0.761473 0.475238 0.477739 0.470083 -0.930957 0.491467 -0.890421 0.469297 0.466846 0.471571 -0.938758 0.467580 -0.850783 0.486104 0.481965 -0.894592 0.474212 0.470832 -0.926278 0.470850 0.476852 -0.908625 0.498327 0.501640 -0.904011 0.467028 0.462018 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.3138 9.4202 9.4251 9.4147 8.7615 0.5248 0.5223 0.5299 8.9310 0.5085 8.8904 0.5307 0.5332 0.5284 8.9388 0.5324 8.8508 0.5139 0.5180 8.8946 0.5258 0.5292 8.9263 0.5291 0.5231 8.9086 0.5017 0.4984 8.9040 0.5330 0.5380 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6862 -0.4202 -0.4251 -0.4147 -0.7615 0.4752 0.4777 0.4701 -0.9310 0.4915 -0.8904 0.4693 0.4668 0.4716 -0.9388 0.4676 -0.8508 0.4861 0.4820 -0.8946 0.4742 0.4708 -0.9263 0.4709 0.4769 -0.9086 0.4983 0.5016 -0.9040 0.4670 0.4620 3.6877 0.9718 0.9795 0.9843 1.8900 0.7549 0.7914 0.8083 1.6407 0.7872 1.6606 0.7648 0.8059 0.7881 1.6261 0.8025 1.7542 0.7489 0.7585 1.6963 0.7999 0.7628 1.6468 0.7994 0.7910 1.6713 0.7805 0.7729 1.6477 0.8022 0.7730 3.6877 0.9718 0.9795 0.9843 1.8900 0.7549 0.7914 0.8083 1.6407 0.7872 1.6606 0.7648 0.8059 0.7881 1.6261 0.8025 1.7542 0.7489 0.7585 1.6963 0.7999 0.7628 1.6468 0.7994 0.7910 1.6713 0.7805 0.7729 1.6477 0.8022 0.7730 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9116 0.8730 0.9335 0.8812 0.7465 0.1125 0.1078 0.6737 0.6386 0.1674 0.2420 0.6666 0.5457 0.7661 0.7104 0.1558 0.1366 0.6784 0.2586 0.1199 0.7474 0.7353 0.1244 0.1195 0.6403 0.7614 0.6745 0.6778 0.2354 0.5447 0.5138 0.6812 0.7690 0 1 0 2 0 3 0 4 4 5 4 6 4 24 6 8 7 14 7 28 8 9 8 12 9 25 10 11 10 13 10 20 12 19 14 15 14 27 15 19 16 17 16 18 16 23 16 29 19 20 19 21 22 23 22 24 22 26 25 26 25 27 28 29 28 30 -0.013403507 -1010.514019931513 -3.77569 3.62380 -0.15188 11.51641 -12.05608 -0.53967 -11.98862 12.01157 0.02295 0.56111 1.42622 Orca 5.0.4 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 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3401,-1.1044,1.4541;.1088,-.9173,.087;-.6282,-2.0132,1.9577;1.605,-1.6936,1.6276;.2444,.1926,2.0967;.3434,.1464,3.0531;-1.2077,1.1945,1.4882;.1048,.572,-2.6659;-1.8113,1.7726,.9808;-.8087,2.4374,.0566;-2.8108,-2.3429,-.0601;-3.6305,-2.3699,.444;-2.2501,1.1753,.3363;-2.1183,-2.3135,.6131;-.6064,1.2459,-2.5337;-1.365,.7663,-2.144;3.1759,-.0107,-.8731;4.1128,.0374,-1.0939;3.0995,-.7525,-.2614;-2.7511,.1789,-1.0715;-2.7782,-.7521,-.7503;-3.6447,.3765,-1.3697;1.9773,1.9578,.6754;2.4765,1.3329,.1114;1.499,1.3834,1.3035;-.075,2.7376,-.6051;.8046,2.4541,-.152;-.2269,2.1285,-1.4472;1.3549,-.5715,-2.9137;2.0302,-.3789,-2.2355;.9542,-1.3969,-2.622; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1099.3114442891 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 2.114e-02 Time for diagonalization 0.021 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 0.034 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.3401,-1.1044,1.4541;.1088,-.9173,.087;-.6282,-2.0132,1.9577;1.605,-1.6936,1.6276;.2444,.1926,2.0967;.3434,.1464,3.0531;-1.2077,1.1945,1.4882;.1048,.572,-2.6659;-1.8113,1.7726,.9808;-.8087,2.4374,.0566;-2.8108,-2.3429,-.0601;-3.6305,-2.3699,.444;-2.2501,1.1753,.3363;-2.1183,-2.3135,.6131;-.6064,1.2459,-2.5337;-1.365,.7663,-2.144;3.1759,-.0107,-.8731;4.1128,.0374,-1.0939;3.0995,-.7525,-.2614;-2.7511,.1789,-1.0715;-2.7782,-.7521,-.7503;-3.6447,.3765,-1.3697;1.9773,1.9578,.6754;2.4765,1.3329,.1114;1.499,1.3834,1.3035;-.075,2.7376,-.6051;.8046,2.4541,-.152;-.2269,2.1285,-1.4472;1.3549,-.5715,-2.9137;2.0302,-.3789,-2.2355;.9542,-1.3969,-2.622; 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 2185 GEPOL Volume 1377.9941 GEPOL Surface-area 1010.2985 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60951446 1099.31144429 -2109.92095874 -3592.07702729 1482.15606854 -0.07903799 -2014.88957056 1004.28005610 2.00630248 61.000227629092 61.000227629092 122.000455258184 -64.256377031174 -5.532134912334 -69.788511943508 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.3901 -681.2469 -681.2371 -531.2770 -530.9330 -530.4624 -530.4054 -530.3592 -530.2969 -530.2711 -530.2354 -530.0358 -191.6549 -35.2528 -33.9617 -33.9061 -31.7758 -30.8947 -30.6015 -30.4177 -30.2926 -30.1800 -30.0575 -29.8382 -29.6333 -17.0594 -17.0261 -16.6805 -16.5095 -16.2241 -16.2015 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