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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.463,-1.0789,1.3873;-1.6267,-.7396,2.1178;.2651,.1001,1.1255;.324,-1.9115,2.2084;-.7789,-1.6916,.1174;-1.3251,-2.479,.2167;2.6609,-1.6797,1.4785;-2.4955,1.9556,.5106;2.1625,.7363,-1.3916;-.8912,2.7842,.2137;-.9347,2.7299,-.7646;3.2016,1.0274,-.0065;3.2685,.1002,.3126;-.3542,2.0238,.4698;2.5756,1.441,.5952;-3.2761,1.3687,.5786;-2.987,.6831,1.1907;3.2604,-1.6216,.7274;2.7113,-1.9141,-.035;1.546,.4769,-2.1129;.6724,.528,-1.705;-2.3689,.0572,-1.7283;-1.7288,-.5345,-1.3052;-2.8039,.4892,-.9656;-1.1865,2.434,-2.5343;-1.5691,1.545,-2.3556;-.289,2.2573,-2.8608;1.6035,-2.2172,-1.385;1.6423,-1.3093,-1.7586;.773,-2.199,-.8744; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1059.9671968337 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 2.131e-02 Time for diagonalization 0.024 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.043 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.463,-1.0789,1.3873;-1.6267,-.7396,2.1178;.2651,.1001,1.1255;.324,-1.9115,2.2084;-.7789,-1.6916,.1174;-1.3251,-2.479,.2167;2.6609,-1.6797,1.4785;-2.4955,1.9556,.5106;2.1625,.7363,-1.3916;-.8912,2.7842,.2137;-.9347,2.7299,-.7646;3.2016,1.0274,-.0065;3.2685,.1002,.3126;-.3542,2.0238,.4698;2.5756,1.441,.5952;-3.2761,1.3687,.5786;-2.987,.6831,1.1907;3.2604,-1.6216,.7274;2.7113,-1.9141,-.035;1.546,.4769,-2.1129;.6724,.528,-1.705;-2.3689,.0572,-1.7283;-1.7288,-.5345,-1.3052;-2.8039,.4892,-.9656;-1.1865,2.434,-2.5343;-1.5691,1.545,-2.3556;-.289,2.2573,-2.8608;1.6035,-2.2172,-1.385;1.6423,-1.3093,-1.7586;.773,-2.199,-.8744; 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 2160 GEPOL Volume 1389.2576 GEPOL Surface-area 1023.5652 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14462860 1059.96719683 -2070.11182543 -3527.86901411 1457.75718868 -0.12557288 -2014.02306870 1003.87844010 2.00624198 61.000050860001 61.000050860001 122.000101720003 -64.208915029738 -5.518736549042 -69.727651578781 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3844 -681.2802 -681.1933 -530.0644 -530.0485 -530.0371 -530.0134 -529.9823 -529.9667 -529.9047 -529.8988 -529.8287 -191.6321 -35.2174 -33.9675 -33.8401 -30.3450 -30.2718 -29.9398 -29.9042 -29.8846 -29.8340 -29.6288 -29.4732 -29.3840 -17.0019 -15.9862 -15.8965 -15.7807 -15.7284 -15.6712 -15.6328 -15.5473 -15.4704 -15.4316 -14.8240 -14.7145 -13.1289 -12.7089 -12.6607 -12.6303 -12.4749 -12.3782 -12.3237 -12.3009 -12.1056 -12.0885 -12.0202 -11.6174 -11.6003 -11.1832 -10.7339 -9.9890 -9.9570 -9.9554 -9.9192 -9.8659 -9.8292 -9.7439 -9.7366 -9.6561 2.3836 3.8895 4.1567 4.4736 5.1095 5.7125 6.0138 6.2677 6.8338 7.5508 7.9518 8.2196 8.4493 8.5472 8.8285 9.0363 9.1693 9.3810 9.5275 9.7292 11.2110 12.8985 13.5589 14.2234 15.4187 22.1701 22.8384 23.2745 23.4605 23.6762 23.9707 24.3509 24.7209 25.0545 25.1713 25.3556 25.7142 25.7934 26.0033 26.5651 26.7602 26.8767 27.1149 27.5298 27.7706 27.9407 28.2919 28.5212 28.5709 28.9579 29.4397 29.7905 30.1283 30.5235 30.6551 31.2146 31.3896 31.4747 31.5891 31.9986 32.1274 32.5685 32.7016 33.0553 33.1140 33.2646 33.2987 33.6850 34.2997 34.5855 35.1147 35.2133 35.6209 36.2265 36.6229 37.0007 37.2766 37.8426 38.5102 39.4660 39.7643 40.3573 40.5288 40.9955 42.2696 43.0993 45.3046 46.6944 46.9941 47.1038 47.8603 48.0146 48.2496 48.3093 48.3582 48.4166 48.4699 48.5746 48.6034 48.7178 48.7845 48.8744 48.9257 49.0474 49.1401 49.1698 49.3087 49.3663 49.3797 49.4179 49.4926 49.5904 49.6972 49.8312 49.9665 50.2466 50.3775 50.8159 52.1385 52.6685 53.1520 53.6603 54.0342 54.2173 54.7394 54.9164 55.7510 56.7313 57.5411 63.5522 65.9186 66.9674 67.3530 67.6508 67.7380 68.3307 68.6893 68.9720 69.1405 69.6176 70.1774 72.0231 73.3762 73.4989 73.7242 73.8662 74.2820 74.4544 74.5687 74.8314 75.1183 84.9348 87.4785 89.2511 89.2643 270.8792 687.3381 687.7944 692.6361 693.1043 693.5487 693.9126 695.0449 696.0348 696.5546 890.5422 891.3822 899.0195 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.679470 -0.421278 -0.417813 -0.419007 -0.756436 0.472136 0.456742 0.447923 0.454951 -0.925955 0.449099 -0.913760 0.455364 0.451067 0.456211 -0.921858 0.454613 -0.918318 0.453814 -0.916231 0.449398 -0.932700 0.456772 0.445618 -0.913067 0.457043 0.452816 -0.939704 0.444207 0.458883 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3205 9.4213 9.4178 9.4190 8.7564 0.5279 0.5433 0.5521 0.5450 8.9260 0.5509 8.9138 0.5446 0.5489 0.5438 8.9219 0.5454 8.9183 0.5462 8.9162 0.5506 8.9327 0.5432 0.5544 8.9131 0.5430 0.5472 8.9397 0.5558 0.5411 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6795 -0.4213 -0.4178 -0.4190 -0.7564 0.4721 0.4567 0.4479 0.4550 -0.9260 0.4491 -0.9138 0.4554 0.4511 0.4562 -0.9219 0.4546 -0.9183 0.4538 -0.9162 0.4494 -0.9327 0.4568 0.4456 -0.9131 0.4570 0.4528 -0.9397 0.4442 0.4589 3.6944 0.9795 0.9830 0.9759 1.8892 0.7563 0.7875 0.8265 0.8224 1.6096 0.8267 1.6283 0.8209 0.8036 0.7806 1.6163 0.7984 1.6237 0.8226 1.6253 0.7959 1.6064 0.8052 0.8281 1.6273 0.8165 0.7887 1.6048 0.8287 0.8081 3.6944 0.9795 0.9830 0.9759 1.8892 0.7563 0.7875 0.8265 0.8224 1.6096 0.8267 1.6283 0.8209 0.8036 0.7806 1.6163 0.7984 1.6237 0.8226 1.6253 0.7959 1.6064 0.8052 0.8281 1.6273 0.8165 0.7887 1.6048 0.8287 0.8081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8933 0.8725 0.9168 0.9095 0.7483 0.1061 0.7597 0.1464 0.6810 0.1588 0.6631 0.6777 0.7435 0.1489 0.6635 0.7716 0.1558 0.7457 0.1443 0.6618 0.1610 0.7595 0.1437 0.7219 0.6843 0.1452 0.6687 0.7671 0.6862 0.6996 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013033547 -1010.055987826972 3.45675 -3.58438 -0.12763 8.07930 -8.70733 -0.62803 -15.47437 15.81433 0.33996 0.72545 1.84395 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4598,-1.0791,1.3864;-1.6226,-.7378,2.117;.2697,.0981,1.1222;.3275,-1.9112,2.2078;-.7755,-1.6915,.1163;-1.3228,-2.4775,.2143;2.6612,-1.6804,1.4783;-2.493,1.9562,.5123;2.1567,.742,-1.3853;-.8914,2.7875,.2114;-.9324,2.7339,-.7659;3.2007,1.0289,-.0026;3.2658,.1004,.3136;-.3573,2.0269,.468;2.574,1.4412,.6;-3.2733,1.3683,.5768;-2.986,.6827,1.1902;3.2602,-1.623,.727;2.7098,-1.9141,-.0341;1.5478,.4602,-2.1051;.6706,.5589,-1.7166;-2.3706,.0543,-1.7306;-1.7315,-.5353,-1.3036;-2.8046,.4917,-.9708;-1.189,2.4298,-2.5301;-1.5639,1.5401,-2.3517;-.2989,2.2578,-2.8556;1.6027,-2.2248,-1.3767;1.6485,-1.3273,-1.7658;.766,-2.1953,-.88; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.4175018837 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 2.128e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.186 sec Total time needed 1.206 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4598,-1.0791,1.3864;-1.6226,-.7378,2.117;.2697,.0981,1.1222;.3275,-1.9112,2.2078;-.7755,-1.6915,.1163;-1.3228,-2.4775,.2143;2.6612,-1.6804,1.4783;-2.493,1.9562,.5123;2.1567,.742,-1.3853;-.8914,2.7875,.2114;-.9324,2.7339,-.7659;3.2007,1.0289,-.0026;3.2658,.1004,.3136;-.3573,2.0269,.468;2.574,1.4412,.6;-3.2733,1.3683,.5768;-2.986,.6827,1.1902;3.2602,-1.623,.727;2.7098,-1.9141,-.0341;1.5478,.4602,-2.1051;.6706,.5589,-1.7166;-2.3706,.0543,-1.7306;-1.7315,-.5353,-1.3036;-2.8046,.4917,-.9708;-1.189,2.4298,-2.5301;-1.5639,1.5401,-2.3517;-.2989,2.2578,-2.8556;1.6027,-2.2248,-1.3767;1.6485,-1.3273,-1.7658;.766,-2.1953,-.88; 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 2167 GEPOL Volume 1388.1480 GEPOL Surface-area 1022.3176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.14480059 1060.41750188 -2070.56230248 -3528.79515697 1458.23285450 -0.12570320 -2014.05735749 1003.91255690 2.00620795 61.000045874704 61.000045874704 122.000091749407 -64.213990466361 -5.519235762550 -69.733226228910 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3796 -681.2831 -681.1913 -530.0405 -530.0313 -530.0228 -530.0022 -529.9820 -529.9581 -529.9054 -529.8974 -529.7912 -191.6309 -35.2173 -33.9663 -33.8404 -30.3460 -30.2911 -29.9482 -29.9155 -29.8989 -29.8427 -29.6348 -29.4897 -29.3891 -17.0044 -16.0023 -15.9026 -15.7875 -15.7225 -15.6757 -15.6355 -15.5521 -15.4808 -15.4436 -14.8251 -14.7147 -13.1341 -12.7182 -12.6656 -12.6370 -12.4711 -12.3795 -12.3234 -12.2958 -12.1122 -12.0850 -12.0327 -11.6135 -11.5991 -11.1824 -10.7361 -9.9904 -9.9578 -9.9497 -9.9200 -9.8654 -9.8323 -9.7460 -9.7349 -9.6438 2.3933 3.9004 4.1583 4.4846 5.1310 5.7685 6.0371 6.2822 6.8541 7.5712 7.9689 8.2340 8.4614 8.5610 8.8318 9.0659 9.1915 9.4028 9.5286 9.7350 11.2082 12.8985 13.5579 14.2246 15.4153 22.1682 22.8406 23.2838 23.4633 23.6588 23.9784 24.3600 24.7250 25.0604 25.1688 25.3657 25.7478 25.8009 26.0301 26.5589 26.7627 26.8844 27.1328 27.5563 27.7892 27.9415 28.3006 28.5226 28.5832 28.9816 29.4381 29.7766 30.1330 30.5210 30.6748 31.2142 31.3919 31.4816 31.6051 32.0001 32.1285 32.5741 32.6999 33.0735 33.1247 33.2743 33.2963 33.6982 34.3200 34.6263 35.1252 35.2144 35.6395 36.2392 36.6305 37.0185 37.2773 37.8599 38.5264 39.4553 39.7555 40.3863 40.5248 40.9034 42.2849 43.1018 45.2971 46.7010 47.0001 47.1430 47.8666 48.0119 48.2474 48.3109 48.3657 48.4127 48.4577 48.5563 48.5806 48.7057 48.7902 48.8619 48.9137 49.0310 49.1321 49.1727 49.3010 49.3629 49.3774 49.4071 49.4701 49.5820 49.7092 49.8381 49.9597 50.3154 50.3785 50.7965 52.1396 52.6600 53.1677 53.6656 54.0320 54.2225 54.7540 54.9231 55.8088 56.7125 57.5476 63.5547 65.9062 66.9798 67.4085 67.6536 67.7711 68.4371 68.7332 69.0122 69.1576 69.7012 70.3258 72.0322 73.4419 73.5254 73.7266 73.9618 74.3241 74.5147 74.6112 74.9406 75.1079 84.9539 87.4819 89.2487 89.2837 270.8875 687.3928 687.8189 692.6424 693.1030 693.5777 693.9324 695.0562 696.0632 696.5962 890.5462 891.3842 899.0274 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.679223 -0.421055 -0.417827 -0.419080 -0.756226 0.472129 0.456547 0.447950 0.454631 -0.925825 0.449486 -0.913762 0.455146 0.450991 0.456184 -0.921838 0.454589 -0.918875 0.454021 -0.916664 0.448714 -0.932708 0.456527 0.445725 -0.912340 0.457090 0.453229 -0.940324 0.445533 0.458812 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3208 9.4211 9.4178 9.4191 8.7562 0.5279 0.5435 0.5521 0.5454 8.9258 0.5505 8.9138 0.5449 0.5490 0.5438 8.9218 0.5454 8.9189 0.5460 8.9167 0.5513 8.9327 0.5435 0.5543 8.9123 0.5429 0.5468 8.9403 0.5545 0.5412 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6792 -0.4211 -0.4178 -0.4191 -0.7562 0.4721 0.4565 0.4479 0.4546 -0.9258 0.4495 -0.9138 0.4551 0.4510 0.4562 -0.9218 0.4546 -0.9189 0.4540 -0.9167 0.4487 -0.9327 0.4565 0.4457 -0.9123 0.4571 0.4532 -0.9403 0.4455 0.4588 3.6947 0.9799 0.9827 0.9759 1.8895 0.7563 0.7877 0.8264 0.8224 1.6098 0.8263 1.6281 0.8212 0.8035 0.7806 1.6162 0.7983 1.6230 0.8226 1.6238 0.7969 1.6064 0.8056 0.8280 1.6286 0.8168 0.7878 1.6049 0.8274 0.8086 3.6947 0.9799 0.9827 0.9759 1.8895 0.7563 0.7877 0.8264 0.8224 1.6098 0.8263 1.6281 0.8212 0.8035 0.7806 1.6162 0.7983 1.6230 0.8226 1.6238 0.7969 1.6064 0.8056 0.8280 1.6286 0.8168 0.7878 1.6049 0.8274 0.8086 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.8937 0.8729 0.9166 0.9090 0.7482 0.1071 0.7598 0.1464 0.6810 0.1585 0.6638 0.6776 0.7439 0.1487 0.6637 0.7716 0.1558 0.7458 0.1441 0.6611 0.1617 0.7598 0.1422 0.7220 0.6844 0.1456 0.6687 0.7675 0.6866 0.6991 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013035109 -1010.056167916622 3.41176 -3.56639 -0.15462 8.12854 -8.68418 -0.55564 -15.48710 15.78945 0.30236 0.65120 1.65523 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4571,-1.0778,1.3844;-1.6192,-.7375,2.1159;.2713,.0996,1.1187;.3315,-1.9092,2.2056;-.7735,-1.6909,.1147;-1.3209,-2.4765,.2123;2.6623,-1.6818,1.4778;-2.4915,1.9573,.5098;2.1622,.7342,-1.3863;-.89,2.7901,.2114;-.9333,2.7364,-.7656;3.1981,1.0309,.0026;3.2631,.1014,.316;-.3569,2.0288,.4669;2.5703,1.4408,.6059;-3.2717,1.3693,.5761;-2.9834,.6837,1.1889;3.2583,-1.6244,.7241;2.7044,-1.9165,-.0344;1.5494,.4637,-2.1065;.6753,.5631,-1.7159;-2.3717,.0518,-1.7312;-1.7332,-.538,-1.3036;-2.8061,.4891,-.9717;-1.1915,2.4282,-2.5257;-1.5644,1.5379,-2.3503;-.3049,2.2586,-2.8564;1.5994,-2.2261,-1.3778;1.6457,-1.328,-1.7627;.7665,-2.1964,-.8758; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.6668074539 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 2.126e-02 Time for diagonalization 0.030 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.053 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4571,-1.0778,1.3844;-1.6192,-.7375,2.1159;.2713,.0996,1.1187;.3315,-1.9092,2.2056;-.7735,-1.6909,.1147;-1.3209,-2.4765,.2123;2.6623,-1.6818,1.4778;-2.4915,1.9573,.5098;2.1622,.7342,-1.3863;-.89,2.7901,.2114;-.9333,2.7364,-.7656;3.1981,1.0309,.0026;3.2631,.1014,.316;-.3569,2.0288,.4669;2.5703,1.4408,.6059;-3.2717,1.3693,.5761;-2.9834,.6837,1.1889;3.2583,-1.6244,.7241;2.7044,-1.9165,-.0344;1.5494,.4637,-2.1065;.6753,.5631,-1.7159;-2.3717,.0518,-1.7312;-1.7332,-.538,-1.3036;-2.8061,.4891,-.9717;-1.1915,2.4282,-2.5257;-1.5644,1.5379,-2.3503;-.3049,2.2586,-2.8564;1.5994,-2.2261,-1.3778;1.6457,-1.328,-1.7627;.7665,-2.1964,-.8758; 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 2164 GEPOL Volume 1387.6401 GEPOL Surface-area 1021.6675 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14484578 1060.66680745 -2070.81165324 -3529.28897423 1458.47732099 -0.12562028 -2014.07916500 1003.93431922 2.00618619 61.000046287459 61.000046287459 122.000092574919 -64.216354479011 -5.519385048238 -69.735739527248 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3807 -681.2854 -681.1919 -530.0507 -530.0385 -530.0278 -530.0032 -529.9811 -529.9602 -529.9048 -529.9026 -529.8099 -191.6324 -35.2192 -33.9690 -33.8411 -30.3515 -30.3003 -29.9587 -29.9243 -29.9070 -29.8477 -29.6393 -29.4971 -29.3998 -17.0082 -16.0154 -15.9060 -15.7916 -15.7279 -15.6856 -15.6367 -15.5598 -15.4865 -15.4524 -14.8267 -14.7174 -13.1373 -12.7177 -12.6730 -12.6391 -12.4735 -12.3799 -12.3225 -12.3023 -12.1178 -12.0867 -12.0390 -11.6160 -11.6002 -11.1834 -10.7373 -9.9991 -9.9567 -9.9500 -9.9206 -9.8703 -9.8364 -9.7488 -9.7402 -9.6546 2.3981 3.9020 4.1608 4.4881 5.1334 5.7735 6.0423 6.2835 6.8596 7.5735 7.9769 8.2350 8.4642 8.5669 8.8339 9.0626 9.2021 9.4089 9.5291 9.7347 11.2155 12.8950 13.5615 14.2272 15.4161 22.1726 22.8381 23.2872 23.4707 23.6514 23.9747 24.3599 24.7270 25.0570 25.1750 25.3668 25.7592 25.8022 26.0322 26.5659 26.7654 26.8916 27.1296 27.5569 27.7836 27.9441 28.3003 28.5158 28.5794 28.9827 29.4383 29.7755 30.1329 30.5295 30.6759 31.2059 31.3892 31.4722 31.6116 31.9938 32.1324 32.5745 32.7001 33.0761 33.1244 33.2733 33.3028 33.7037 34.3209 34.6315 35.1288 35.2063 35.6507 36.2649 36.6364 37.0327 37.2800 37.8777 38.5328 39.4700 39.7764 40.3909 40.5323 40.9408 42.2838 43.1116 45.2977 46.7028 46.9997 47.1339 47.8625 48.0102 48.2467 48.3101 48.3601 48.4068 48.4568 48.5505 48.5737 48.7070 48.7896 48.8583 48.9073 49.0294 49.1269 49.1692 49.2931 49.3547 49.3784 49.4082 49.4645 49.5820 49.7100 49.8298 49.9562 50.3031 50.3709 50.8042 52.1460 52.6623 53.1626 53.6641 54.0401 54.2356 54.7583 54.9247 55.7952 56.7235 57.5591 63.5500 65.9106 66.9933 67.4189 67.6519 67.7796 68.4593 68.7669 69.0284 69.1702 69.7269 70.3238 72.0296 73.4501 73.5441 73.7572 74.0090 74.3289 74.5262 74.6165 74.9690 75.0915 84.9552 87.4884 89.2540 89.2820 270.8876 687.3952 687.8205 692.6434 693.1081 693.5804 693.9382 695.0641 696.0632 696.5916 890.5453 891.3920 899.0356 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.679382 -0.420813 -0.417692 -0.419147 -0.756389 0.472220 0.456491 0.447835 0.454451 -0.926174 0.449846 -0.913739 0.455161 0.450961 0.456085 -0.921859 0.454578 -0.918928 0.454012 -0.916997 0.448690 -0.932649 0.456464 0.445697 -0.912819 0.457338 0.453733 -0.940484 0.445423 0.459321 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3206 9.4208 9.4177 9.4191 8.7564 0.5278 0.5435 0.5522 0.5455 8.9262 0.5502 8.9137 0.5448 0.5490 0.5439 8.9219 0.5454 8.9189 0.5460 8.9170 0.5513 8.9326 0.5435 0.5543 8.9128 0.5427 0.5463 8.9405 0.5546 0.5407 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6794 -0.4208 -0.4177 -0.4191 -0.7564 0.4722 0.4565 0.4478 0.4545 -0.9262 0.4498 -0.9137 0.4552 0.4510 0.4561 -0.9219 0.4546 -0.9189 0.4540 -0.9170 0.4487 -0.9326 0.4565 0.4457 -0.9128 0.4573 0.4537 -0.9405 0.4454 0.4593 3.6945 0.9802 0.9830 0.9758 1.8895 0.7562 0.7878 0.8266 0.8227 1.6095 0.8260 1.6281 0.8211 0.8036 0.7808 1.6161 0.7983 1.6229 0.8226 1.6230 0.7969 1.6065 0.8056 0.8280 1.6283 0.8166 0.7872 1.6048 0.8276 0.8082 3.6945 0.9802 0.9830 0.9758 1.8895 0.7562 0.7878 0.8266 0.8227 1.6095 0.8260 1.6281 0.8211 0.8036 0.7808 1.6161 0.7983 1.6229 0.8226 1.6230 0.7969 1.6065 0.8056 0.8280 1.6283 0.8166 0.7872 1.6048 0.8276 0.8082 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8942 0.8730 0.9164 0.9083 0.7481 0.1077 0.7598 0.1465 0.6810 0.1584 0.6641 0.6773 0.7439 0.1488 0.6638 0.7716 0.1556 0.7459 0.1438 0.6610 0.1619 0.7599 0.1416 0.7220 0.6847 0.1457 0.6685 0.7673 0.6874 0.6982 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013039883 -1010.056195773478 3.38844 -3.54542 -0.15698 8.11021 -8.67952 -0.56931 -15.46513 15.77356 0.30843 0.66625 1.69347 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4525,-1.0757,1.381;-1.6132,-.7363,2.1143;.2743,.1021,1.1129;.3381,-1.9063,2.2015;-.7708,-1.6898,.1121;-1.3186,-2.4751,.2096;2.6601,-1.6856,1.476;-2.489,1.9592,.5079;2.1653,.7354,-1.3825;-.8888,2.7948,.2107;-.9338,2.7387,-.7662;3.1966,1.0323,.012;3.2597,.1019,.3227;-.3553,2.0343,.4671;2.5667,1.4406,.6144;-3.2686,1.3706,.5746;-2.9798,.6851,1.1874;3.2564,-1.6274,.7226;2.7022,-1.9182,-.0365;1.5591,.4614,-2.1066;.682,.5731,-1.7269;-2.3743,.0457,-1.7319;-1.7354,-.5428,-1.3031;-2.8081,.4845,-.9731;-1.199,2.4266,-2.5208;-1.5678,1.5348,-2.3456;-.3141,2.2618,-2.8576;1.5949,-2.2305,-1.3734;1.6416,-1.3347,-1.7619;.7607,-2.1988,-.8735; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1060.8926815653 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 2.125e-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 0.026 sec Total time needed 0.037 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4525,-1.0757,1.381;-1.6132,-.7363,2.1143;.2743,.1021,1.1129;.3381,-1.9063,2.2015;-.7708,-1.6898,.1121;-1.3186,-2.4751,.2096;2.6601,-1.6856,1.476;-2.489,1.9592,.5079;2.1653,.7354,-1.3825;-.8888,2.7948,.2107;-.9338,2.7387,-.7662;3.1966,1.0323,.012;3.2597,.1019,.3227;-.3553,2.0343,.4671;2.5667,1.4406,.6144;-3.2686,1.3706,.5746;-2.9798,.6851,1.1874;3.2564,-1.6274,.7226;2.7022,-1.9182,-.0365;1.5591,.4614,-2.1066;.682,.5731,-1.7269;-2.3743,.0457,-1.7319;-1.7354,-.5428,-1.3031;-2.8081,.4845,-.9731;-1.199,2.4266,-2.5208;-1.5678,1.5348,-2.3456;-.3141,2.2618,-2.8576;1.5949,-2.2305,-1.3734;1.6416,-1.3347,-1.7619;.7607,-2.1988,-.8735; 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 2164 GEPOL Volume 1387.1528 GEPOL Surface-area 1021.0146 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -1010.14491953 1060.89268157 -2071.03760110 -3529.74935875 1458.71175766 -0.12576058 -2014.07948353 1003.93456400 2.00618602 61.000042138790 61.000042138790 122.000084277579 -64.216696352456 -5.519478434997 -69.736174787453 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3834 -681.2875 -681.1947 -530.0470 -530.0380 -530.0178 -529.9958 -529.9803 -529.9541 -529.9069 -529.9034 -529.8023 -191.6357 -35.2224 -33.9729 -33.8433 -30.3480 -30.3003 -29.9575 -29.9260 -29.9046 -29.8466 -29.6409 -29.4969 -29.3981 -17.0134 -16.0174 -15.9040 -15.7928 -15.7261 -15.6817 -15.6361 -15.5588 -15.4877 -15.4536 -14.8287 -14.7211 -13.1419 -12.7183 -12.6741 -12.6393 -12.4748 -12.3790 -12.3210 -12.2987 -12.1202 -12.0839 -12.0388 -11.6181 -11.5998 -11.1853 -10.7368 -9.9964 -9.9554 -9.9474 -9.9184 -9.8698 -9.8375 -9.7483 -9.7408 -9.6510 2.4012 3.9059 4.1595 4.4835 5.1384 5.7806 6.0559 6.2880 6.8660 7.5773 7.9822 8.2395 8.4664 8.5693 8.8339 9.0662 9.2135 9.4112 9.5326 9.7319 11.2077 12.8918 13.5600 14.2291 15.4098 22.1741 22.8407 23.2960 23.4771 23.6404 23.9765 24.3618 24.7333 25.0555 25.1772 25.3697 25.7753 25.8038 26.0290 26.5678 26.7652 26.8926 27.1348 27.5591 27.7886 27.9475 28.3030 28.5120 28.5815 28.9958 29.4402 29.7753 30.1286 30.5285 30.6797 31.1908 31.3878 31.4703 31.6106 31.9868 32.1285 32.5696 32.6917 33.0750 33.1186 33.2721 33.3079 33.7102 34.3232 34.6519 35.1324 35.1718 35.6688 36.2951 36.6395 37.0487 37.2844 37.8717 38.5428 39.4674 39.7908 40.4039 40.5411 40.9577 42.2843 43.1147 45.3004 46.7055 46.9967 47.1463 47.8589 48.0086 48.2482 48.3129 48.3624 48.4067 48.4563 48.5509 48.5698 48.7092 48.7939 48.8544 48.9065 49.0294 49.1263 49.1709 49.2846 49.3488 49.3828 49.4080 49.4645 49.5793 49.7122 49.8217 49.9499 50.3192 50.3605 50.8020 52.1443 52.6648 53.1654 53.6593 54.0425 54.2445 54.7740 54.9367 55.7965 56.7249 57.5600 63.5409 65.9083 67.0039 67.4381 67.6411 67.7976 68.4721 68.7870 69.0391 69.1840 69.7288 70.3362 72.0250 73.4487 73.5575 73.7599 74.0376 74.3324 74.5370 74.6488 74.9453 75.1007 84.9620 87.4934 89.2587 89.2793 270.8890 687.4171 687.8121 692.6392 693.1077 693.5867 693.9472 695.0805 696.0762 696.6031 890.5421 891.4005 899.0422 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.679506 -0.420435 -0.417524 -0.419242 -0.756482 0.472395 0.456322 0.447706 0.454146 -0.926328 0.450023 -0.913785 0.455045 0.450817 0.456024 -0.921907 0.454577 -0.919381 0.453972 -0.917136 0.448541 -0.932678 0.456410 0.445695 -0.912327 0.457280 0.454233 -0.940583 0.445389 0.459724 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3205 9.4204 9.4175 9.4192 8.7565 0.5276 0.5437 0.5523 0.5459 8.9263 0.5500 8.9138 0.5450 0.5492 0.5440 8.9219 0.5454 8.9194 0.5460 8.9171 0.5515 8.9327 0.5436 0.5543 8.9123 0.5427 0.5458 8.9406 0.5546 0.5403 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6795 -0.4204 -0.4175 -0.4192 -0.7565 0.4724 0.4563 0.4477 0.4541 -0.9263 0.4500 -0.9138 0.4550 0.4508 0.4560 -0.9219 0.4546 -0.9194 0.4540 -0.9171 0.4485 -0.9327 0.4564 0.4457 -0.9123 0.4573 0.4542 -0.9406 0.4454 0.4597 3.6943 0.9806 0.9833 0.9758 1.8897 0.7561 0.7881 0.8268 0.8230 1.6094 0.8258 1.6279 0.8212 0.8037 0.7810 1.6159 0.7982 1.6223 0.8227 1.6221 0.7969 1.6064 0.8058 0.8278 1.6291 0.8167 0.7865 1.6050 0.8275 0.8081 3.6943 0.9806 0.9833 0.9758 1.8897 0.7561 0.7881 0.8268 0.8230 1.6094 0.8258 1.6279 0.8212 0.8037 0.7810 1.6159 0.7982 1.6223 0.8227 1.6221 0.7969 1.6064 0.8058 0.8278 1.6291 0.8167 0.7865 1.6050 0.8275 0.8081 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8948 0.8733 0.9157 0.9071 0.7479 0.1088 0.7596 0.1467 0.6810 0.1580 0.6648 0.6767 0.7442 0.1493 0.6640 0.7716 0.1554 0.7460 0.1435 0.6605 0.1624 0.7602 0.1409 0.7218 0.6850 0.1458 0.6684 0.7674 0.6881 0.6970 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013039040 -1010.056222434662 3.33612 -3.51661 -0.18049 8.10247 -8.65751 -0.55504 -15.44511 15.73758 0.29247 0.65283 1.65936 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4495,-1.0736,1.3782;-1.6088,-.7341,2.1131;.276,.1042,1.1076;.3434,-1.9031,2.1978;-.7694,-1.6893,.1102;-1.3175,-2.4744,.2085;2.6589,-1.6901,1.4754;-2.4871,1.9601,.5067;2.1728,.7362,-1.3841;-.8884,2.799,.2101;-.9351,2.7416,-.7672;3.1955,1.0321,.0205;3.259,.1012,.3292;-.3533,2.0393,.4664;2.5637,1.4384,.622;-3.2661,1.3708,.5735;-2.9768,.6862,1.1869;3.2539,-1.6308,.721;2.6983,-1.9215,-.0373;1.5663,.4633,-2.1082;.6891,.579,-1.7295;-2.3761,.0397,-1.732;-1.7368,-.548,-1.3025;-2.8095,.4798,-.9737;-1.2061,2.4255,-2.517;-1.5747,1.5327,-2.3439;-.3217,2.263,-2.8603;1.59,-2.2329,-1.3725;1.6429,-1.3366,-1.7603;.7556,-2.1963,-.8715; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1061.0251527281 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 2.123e-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 0.025 sec Total time needed 0.046 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4495,-1.0736,1.3782;-1.6088,-.7341,2.1131;.276,.1042,1.1076;.3434,-1.9031,2.1978;-.7694,-1.6893,.1102;-1.3175,-2.4744,.2085;2.6589,-1.6901,1.4754;-2.4871,1.9601,.5067;2.1728,.7362,-1.3841;-.8884,2.799,.2101;-.9351,2.7416,-.7672;3.1955,1.0321,.0205;3.259,.1012,.3292;-.3533,2.0393,.4664;2.5637,1.4384,.622;-3.2661,1.3708,.5735;-2.9768,.6862,1.1869;3.2539,-1.6308,.721;2.6983,-1.9215,-.0373;1.5663,.4633,-2.1082;.6891,.579,-1.7295;-2.3761,.0397,-1.732;-1.7368,-.548,-1.3025;-2.8095,.4798,-.9737;-1.2061,2.4255,-2.517;-1.5747,1.5327,-2.3439;-.3217,2.263,-2.8603;1.59,-2.2329,-1.3725;1.6429,-1.3366,-1.7603;.7556,-2.1963,-.8715; 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 2164 GEPOL Volume 1386.8828 GEPOL Surface-area 1020.4728 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.14500248 1061.02515273 -2071.17015520 -3530.03095260 1458.86079740 -0.12572068 -2014.07047563 1003.92547315 2.00619521 61.000040217689 61.000040217689 122.000080435378 -64.215639521197 -5.519438440826 -69.735077962023 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.3854 -681.2917 -681.1974 -530.0515 -530.0352 -530.0169 -529.9931 -529.9789 -529.9505 -529.9141 -529.9024 -529.7997 -191.6400 -35.2261 -33.9761 -33.8467 -30.3414 -30.2945 -29.9516 -29.9233 -29.9003 -29.8415 -29.6421 -29.4923 -29.3927 -17.0180 -16.0140 -15.9002 -15.7931 -15.7230 -15.6770 -15.6358 -15.5553 -15.4852 -15.4503 -14.8315 -14.7239 -13.1459 -12.7179 -12.6749 -12.6394 -12.4770 -12.3783 -12.3169 -12.2955 -12.1214 -12.0801 -12.0347 -11.6194 -11.5999 -11.1877 -10.7387 -9.9942 -9.9532 -9.9462 -9.9158 -9.8656 -9.8361 -9.7470 -9.7410 -9.6507 2.4016 3.9076 4.1574 4.4803 5.1376 5.7758 6.0591 6.2872 6.8669 7.5759 7.9812 8.2383 8.4659 8.5671 8.8312 9.0603 9.2193 9.3987 9.5316 9.7260 11.2048 12.8878 13.5571 14.2266 15.4055 22.1769 22.8436 23.2959 23.4826 23.6331 23.9784 24.3603 24.7360 25.0518 25.1782 25.3672 25.7777 25.8044 26.0196 26.5679 26.7620 26.8860 27.1311 27.5533 27.7953 27.9542 28.3035 28.5076 28.5813 29.0006 29.4447 29.7721 30.1272 30.5228 30.6798 31.1730 31.3858 31.4636 31.6036 31.9774 32.1255 32.5654 32.6883 33.0687 33.1124 33.2691 33.3109 33.7133 34.3140 34.6578 35.1142 35.1633 35.6771 36.3225 36.6449 37.0585 37.2862 37.8743 38.5484 39.4750 39.7994 40.4057 40.5437 40.9749 42.2795 43.1108 45.2986 46.7114 46.9933 47.1500 47.8568 48.0095 48.2516 48.3155 48.3640 48.4083 48.4601 48.5549 48.5716 48.7127 48.7970 48.8572 48.9090 49.0321 49.1255 49.1705 49.2855 49.3435 49.3846 49.4066 49.4660 49.5775 49.7134 49.8147 49.9464 50.3232 50.3580 50.8049 52.1479 52.6702 53.1575 53.6557 54.0451 54.2489 54.7792 54.9431 55.7735 56.7322 57.5675 63.5306 65.9058 67.0052 67.4315 67.6237 67.7986 68.4645 68.7681 69.0341 69.1890 69.7129 70.3155 72.0202 73.4348 73.5562 73.7568 74.0430 74.3148 74.5339 74.6692 74.9195 75.0754 84.9642 87.4974 89.2614 89.2775 270.8874 687.4258 687.8025 692.6302 693.0972 693.5775 693.9373 695.0883 696.0770 696.5902 890.5438 891.4026 899.0490 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 0.679779 -0.420126 -0.417333 -0.419245 -0.756607 0.472624 0.456232 0.447589 0.453996 -0.926535 0.450226 -0.913945 0.454992 0.450701 0.455915 -0.921971 0.454567 -0.919610 0.453830 -0.917142 0.448518 -0.932785 0.456435 0.445706 -0.912146 0.457226 0.454666 -0.940782 0.445123 0.460101 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 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 4.3202 9.4201 9.4173 9.4192 8.7566 0.5274 0.5438 0.5524 0.5460 8.9265 0.5498 8.9139 0.5450 0.5493 0.5441 8.9220 0.5454 8.9196 0.5462 8.9171 0.5515 8.9328 0.5436 0.5543 8.9121 0.5428 0.5453 8.9408 0.5549 0.5399 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6798 -0.4201 -0.4173 -0.4192 -0.7566 0.4726 0.4562 0.4476 0.4540 -0.9265 0.4502 -0.9139 0.4550 0.4507 0.4559 -0.9220 0.4546 -0.9196 0.4538 -0.9171 0.4485 -0.9328 0.4564 0.4457 -0.9121 0.4572 0.4547 -0.9408 0.4451 0.4601 3.6939 0.9810 0.9835 0.9759 1.8900 0.7559 0.7883 0.8270 0.8230 1.6092 0.8256 1.6275 0.8212 0.8037 0.7812 1.6157 0.7982 1.6220 0.8229 1.6217 0.7969 1.6064 0.8059 0.8277 1.6296 0.8168 0.7859 1.6049 0.8276 0.8079 3.6939 0.9810 0.9835 0.9759 1.8900 0.7559 0.7883 0.8270 0.8230 1.6092 0.8256 1.6275 0.8212 0.8037 0.7812 1.6157 0.7982 1.6220 0.8229 1.6217 0.7969 1.6064 0.8059 0.8277 1.6296 0.8168 0.7859 1.6049 0.8276 0.8079 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8953 0.8736 0.9153 0.9058 0.7477 0.1099 0.7594 0.1469 0.6810 0.1574 0.6656 0.6761 0.7444 0.1498 0.6643 0.7716 0.1552 0.7460 0.1432 0.6604 0.1628 0.7604 0.1402 0.7215 0.6852 0.1460 0.6683 0.7673 0.6888 0.6956 0 1 0 2 0 3 0 4 4 5 4 29 6 17 7 9 7 15 8 11 8 19 9 10 9 13 10 24 11 12 11 14 12 17 15 16 15 23 17 18 18 27 19 20 19 28 21 22 21 23 21 25 24 25 24 26 27 28 27 29 -0.013037471 -1010.056237761080 3.30710 -3.49459 -0.18749 8.08663 -8.63743 -0.55080 -15.42116 15.71091 0.28976 0.64999 1.65215 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 28 29 B F F F O H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4495,-1.0736,1.3782;-1.6088,-.7341,2.1131;.276,.1042,1.1076;.3434,-1.9031,2.1978;-.7694,-1.6893,.1102;-1.3175,-2.4744,.2085;2.6589,-1.6901,1.4754;-2.4871,1.9601,.5067;2.1728,.7362,-1.3841;-.8884,2.799,.2101;-.9351,2.7416,-.7672;3.1955,1.0321,.0205;3.259,.1012,.3292;-.3533,2.0393,.4664;2.5637,1.4384,.622;-3.2661,1.3708,.5735;-2.9768,.6862,1.1869;3.2539,-1.6308,.721;2.6983,-1.9215,-.0373;1.5663,.4633,-2.1082;.6891,.579,-1.7295;-2.3761,.0397,-1.732;-1.7368,-.548,-1.3025;-2.8095,.4798,-.9737;-1.2061,2.4255,-2.517;-1.5747,1.5327,-2.3439;-.3217,2.263,-2.8603;1.59,-2.2329,-1.3725;1.6429,-1.3366,-1.7603;.7556,-2.1963,-.8715; 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 824 RIJ-ON(X) (HFX calculated with O(N)) on functions 824 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 122 Dim 229 ENuc 1061.0251527281 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 2.123e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.040 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;18;16;20;10;12;22;25;28/E:(2,3,4);;;;;;;;/CRV:1.4;;;;;;;;/rA:30nB4FFFOHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;;;;;s10;;s12;s10;s12;s8;s16;s7;s18;s9;s20;;s22;s22;;s25;s25;;s28;s28;/rC:-.4495,-1.0736,1.3782;-1.6088,-.7341,2.1131;.276,.1042,1.1076;.3434,-1.9031,2.1978;-.7694,-1.6893,.1102;-1.3175,-2.4744,.2085;2.6589,-1.6901,1.4754;-2.4871,1.9601,.5067;2.1728,.7362,-1.3841;-.8884,2.799,.2101;-.9351,2.7416,-.7672;3.1955,1.0321,.0205;3.259,.1012,.3292;-.3533,2.0393,.4664;2.5637,1.4384,.622;-3.2661,1.3708,.5735;-2.9768,.6862,1.1869;3.2539,-1.6308,.721;2.6983,-1.9215,-.0373;1.5663,.4633,-2.1082;.6891,.579,-1.7295;-2.3761,.0397,-1.732;-1.7368,-.548,-1.3025;-2.8095,.4798,-.9737;-1.2061,2.4255,-2.517;-1.5747,1.5327,-2.3439;-.3217,2.263,-2.8603;1.59,-2.2329,-1.3725;1.6429,-1.3366,-1.7603;.7556,-2.1963,-.8715; 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 2164 GEPOL Volume 1386.8828 GEPOL Surface-area 1020.4728 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1010.14502771 1061.02515273 -2071.17018043 -3530.03214910 1458.86196867 -0.12572083 -2014.07204967 1003.92702197 2.00619368 61.000040220201 61.000040220201 122.000080440403 -64.215684611252 -5.519440174313 -69.735124785565 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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