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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.999,1.6509,-.9124;.0658,1.4921,.1114;.6657,2.745,-1.6979;2.2706,1.7849,-.374;1.0146,.4365,-1.8075;.0935,.0848,-2.087;1.5764,-.3806,-1.4497;.4299,.0393,2.8094;-.0203,-2.7773,.3325;-1.454,-2.199,-1.2424;2.3163,-1.5033,-.9858;1.7686,-1.9427,-.2672;-1.2611,-.5042,-2.4299;-1.9355,.0064,-1.9057;3.1071,-1.1722,-.5447;-1.4932,-.3871,-3.3579;.8237,-2.6501,.819;.5988,-1.9881,1.5016;-.1123,-.7718,2.6598;-.2364,-1.1667,3.5292;-1.6134,-2.7554,-.4674;-2.0202,-2.1424,.1737;-2.9579,.8142,-.8726;-2.5231,1.6601,-.7264;-2.8152,.318,-.0387;-2.4655,-.7553,1.314;-3.1632,-.9311,1.9543;-1.6344,-.6664,1.8343;1.4077,1.4206,3.0644;.7912,2.1611,3.0565;1.9085,1.5249,2.2485; 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 1081.9762873640 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 2.017e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.999,1.6509,-.9124;.0658,1.4921,.1114;.6657,2.745,-1.6979;2.2706,1.7849,-.374;1.0146,.4365,-1.8075;.0935,.0848,-2.087;1.5764,-.3806,-1.4497;.4299,.0393,2.8094;-.0203,-2.7773,.3325;-1.454,-2.199,-1.2424;2.3163,-1.5033,-.9858;1.7686,-1.9427,-.2672;-1.2611,-.5042,-2.4299;-1.9355,.0064,-1.9057;3.1071,-1.1722,-.5447;-1.4932,-.3871,-3.3579;.8237,-2.6501,.819;.5988,-1.9881,1.5016;-.1123,-.7718,2.6598;-.2364,-1.1667,3.5292;-1.6134,-2.7554,-.4674;-2.0202,-2.1424,.1737;-2.9579,.8142,-.8726;-2.5231,1.6601,-.7264;-2.8152,.318,-.0387;-2.4655,-.7553,1.314;-3.1632,-.9311,1.9543;-1.6344,-.6664,1.8343;1.4077,1.4206,3.0644;.7912,2.1611,3.0565;1.9085,1.5249,2.2485; 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 2215 GEPOL Volume 1391.8587 GEPOL Surface-area 1041.0348 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60284929 1081.97628736 -2092.57913666 -3557.00736935 1464.42823269 -0.08232906 -2014.92382460 1004.32097530 2.00625485 61.000001373343 61.000001373343 122.000002746687 -64.264184917404 -5.530704290650 -69.794889208054 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 -681.6196 -681.5458 -681.5189 -531.0449 -530.6278 -530.6274 -530.4952 -530.4620 -530.4244 -530.2693 -530.0001 -529.9146 -192.1661 -35.6262 -34.3420 -34.2562 -31.3715 -30.7503 -30.6509 -30.4984 -30.2834 -30.1499 -30.0540 -29.8627 -29.5576 -17.5988 -17.2594 -16.4010 -16.3499 -16.2635 -16.2081 -16.1889 -16.0819 -15.9441 -15.7477 -15.6700 -15.2318 -14.9843 -13.6407 -13.5093 -13.0217 -12.9053 -12.7901 -12.7434 -12.4586 -12.4409 -12.2526 -12.0586 -12.0200 -11.8197 -11.4913 -11.4572 -11.2034 -10.5395 -10.4169 -10.3416 -10.2714 -10.2438 -10.1493 -9.9282 -9.8470 2.7301 3.5363 4.0769 4.2293 4.8280 5.1257 5.6612 6.0048 6.6753 6.8843 7.3101 7.6977 7.8696 8.2954 8.5705 8.6344 9.0210 9.3622 9.7395 9.8919 10.2378 10.6297 11.4025 13.0887 14.0261 15.1319 21.6479 22.2832 22.8366 23.0737 23.2428 23.3904 23.6710 23.9156 24.0791 24.6868 24.8713 25.0815 25.2921 25.6445 25.9333 26.3335 26.8798 27.1171 27.4519 27.5601 27.9573 28.1725 28.5155 28.8439 29.2310 29.5828 29.6072 29.9692 30.3620 30.7344 30.9470 31.2426 31.4817 31.6697 31.8442 32.2393 32.2893 32.5152 32.8499 32.9087 33.1784 33.3417 33.4852 33.7370 34.2025 34.4119 34.5561 35.0014 35.1454 35.3453 36.0955 36.4193 36.6299 36.8695 37.3521 37.8480 38.1451 38.2128 38.7545 39.4453 41.2562 41.8371 45.1921 45.8666 46.0193 46.5466 47.4715 47.6643 47.8239 47.9652 48.0176 48.0735 48.2032 48.2200 48.2482 48.3046 48.3457 48.4146 48.5171 48.5611 48.6654 48.7172 48.8268 48.8887 48.9625 49.0180 49.1842 49.2607 49.4016 49.9113 50.5833 51.0657 51.5751 51.8180 52.2019 52.2599 53.1569 53.3261 53.8456 54.2142 54.5678 55.2945 55.5811 56.8549 60.2619 65.0785 66.7983 67.2808 67.8461 68.5741 68.8160 69.0235 69.4557 69.7013 70.0903 70.3243 70.5721 72.4818 73.7943 73.9612 74.5273 74.9475 75.3112 75.6504 76.0027 77.1844 80.6618 82.3595 88.0729 88.9080 89.0403 270.1998 686.3131 689.0064 690.4112 693.3008 693.7634 694.6337 696.1942 696.8524 698.7736 890.7009 891.2363 899.3503 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.697728 -0.404838 -0.393110 -0.399154 -0.823331 0.526666 0.529122 0.477373 0.453599 0.450105 -0.912748 0.479960 -0.899385 0.481147 0.473757 0.479231 -0.945483 0.458655 -0.894506 0.472358 -0.924343 0.455322 -0.908130 0.465354 0.470526 -0.895243 0.472011 0.478653 -0.868737 0.473735 0.473704 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3023 9.4048 9.3931 9.3992 8.8233 0.4733 0.4709 0.5226 0.5464 0.5499 8.9127 0.5200 8.8994 0.5189 0.5262 0.5208 8.9455 0.5413 8.8945 0.5276 8.9243 0.5447 8.9081 0.5346 0.5295 8.8952 0.5280 0.5213 8.8687 0.5263 0.5263 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6977 -0.4048 -0.3931 -0.3992 -0.8233 0.5267 0.5291 0.4774 0.4536 0.4501 -0.9127 0.4800 -0.8994 0.4811 0.4738 0.4792 -0.9455 0.4587 -0.8945 0.4724 -0.9243 0.4553 -0.9081 0.4654 0.4705 -0.8952 0.4720 0.4787 -0.8687 0.4737 0.4737 3.6785 0.9974 1.0071 0.9978 1.8101 0.7439 0.7374 0.7972 0.8211 0.8090 1.6560 0.7973 1.6975 0.7933 0.7620 0.7562 1.6049 0.8116 1.7005 0.7609 1.6180 0.8142 1.6477 0.7721 0.8002 1.6949 0.7621 0.7932 1.6916 0.7607 0.7680 3.6785 0.9974 1.0071 0.9978 1.8101 0.7439 0.7374 0.7972 0.8211 0.8090 1.6560 0.7973 1.6975 0.7933 0.7620 0.7562 1.6049 0.8116 1.7005 0.7609 1.6180 0.8142 1.6477 0.7721 0.8002 1.6949 0.7621 0.7932 1.6916 0.7607 0.7680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9389 0.9764 0.9450 0.7523 0.5242 0.4786 0.2133 0.2533 0.6346 0.1590 0.6681 0.1546 0.7323 0.5944 0.7581 0.2007 0.6077 0.7533 0.1806 0.6866 0.1239 0.7596 0.1426 0.6915 0.1216 0.7634 0.6663 0.1310 0.7604 0.6445 0.7604 0.7491 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012897570 -1010.512188747940 -11.05755 9.40171 -1.65584 -17.54901 17.59199 0.04298 9.19063 -6.72094 2.46969 2.97372 7.55861 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9969,1.65,-.9089;.0643,1.4891,.1146;.6588,2.7446,-1.6923;2.2706,1.7915,-.3735;1.015,.436,-1.8016;.0949,.0833,-2.0836;1.5775,-.38,-1.4427;.4328,.0393,2.8043;-.0213,-2.7786,.3298;-1.4569,-2.1998,-1.244;2.3197,-1.5021,-.9791;1.7704,-1.946,-.2649;-1.2609,-.5041,-2.4279;-1.9348,.0083,-1.9048;3.1069,-1.1692,-.5333;-1.4913,-.386,-3.3561;.8218,-2.6534,.8179;.5968,-1.99,1.4989;-.111,-.7705,2.6564;-.2347,-1.1637,3.5266;-1.6149,-2.7576,-.4697;-2.0231,-2.1455,.1714;-2.9594,.8155,-.8727;-2.5257,1.6622,-.7253;-2.8168,.3186,-.0392;-2.4667,-.7581,1.3118;-3.1627,-.9279,1.9545;-1.6351,-.6675,1.83;1.4137,1.4208,3.0562;.7973,2.161,3.0512;1.9094,1.5249,2.237; 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 1082.2114257885 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 2.013e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9969,1.65,-.9089;.0643,1.4891,.1146;.6588,2.7446,-1.6923;2.2706,1.7915,-.3735;1.015,.436,-1.8016;.0949,.0833,-2.0836;1.5775,-.38,-1.4427;.4328,.0393,2.8043;-.0213,-2.7786,.3298;-1.4569,-2.1998,-1.244;2.3197,-1.5021,-.9791;1.7704,-1.946,-.2649;-1.2609,-.5041,-2.4279;-1.9348,.0083,-1.9048;3.1069,-1.1692,-.5333;-1.4913,-.386,-3.3561;.8218,-2.6534,.8179;.5968,-1.99,1.4989;-.111,-.7705,2.6564;-.2347,-1.1637,3.5266;-1.6149,-2.7576,-.4697;-2.0231,-2.1455,.1714;-2.9594,.8155,-.8727;-2.5257,1.6622,-.7253;-2.8168,.3186,-.0392;-2.4667,-.7581,1.3118;-3.1627,-.9279,1.9545;-1.6351,-.6675,1.83;1.4137,1.4208,3.0562;.7973,2.161,3.0512;1.9094,1.5249,2.237; 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 2212 GEPOL Volume 1391.7076 GEPOL Surface-area 1040.5428 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60294763 1082.21142579 -2092.81437342 -3557.46060099 1464.64622757 -0.08232907 -2014.92736105 1004.32441343 2.00625150 60.999998619140 60.999998619140 121.999997238280 -64.264545625440 -5.530692548442 -69.795238173882 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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-16.1865 -16.0794 -15.9444 -15.7470 -15.6696 -15.2308 -14.9782 -13.6391 -13.5108 -13.0230 -12.9020 -12.7924 -12.7428 -12.4592 -12.4427 -12.2532 -12.0590 -12.0227 -11.8181 -11.4941 -11.4560 -11.2069 -10.5428 -10.4157 -10.3437 -10.2751 -10.2452 -10.1501 -9.9272 -9.8489 2.7298 3.5380 4.0769 4.2308 4.8278 5.1276 5.6627 6.0108 6.6765 6.8864 7.3143 7.7023 7.8721 8.2931 8.5706 8.6287 9.0173 9.3603 9.7383 9.8907 10.2271 10.6285 11.4269 13.0868 14.0178 15.1272 21.6439 22.2855 22.8380 23.0742 23.2441 23.3942 23.6672 23.9147 24.0735 24.6867 24.8737 25.0890 25.2989 25.6422 25.9406 26.3339 26.8830 27.1228 27.4602 27.5645 27.9573 28.1756 28.5185 28.8527 29.2338 29.5805 29.6036 29.9706 30.3590 30.7367 30.9405 31.2395 31.4870 31.6716 31.8403 32.2448 32.2953 32.5050 32.8505 32.9062 33.1724 33.3409 33.4810 33.7446 34.1971 34.4214 34.5539 35.0119 35.1486 35.3504 36.0857 36.4336 36.6327 36.8741 37.3468 37.8432 38.1425 38.2409 38.7657 39.4700 41.2568 41.8354 45.1921 45.9134 45.9988 46.5558 47.4655 47.6624 47.8205 47.9622 48.0168 48.0703 48.1995 48.2140 48.2495 48.3019 48.3420 48.4141 48.5154 48.5599 48.6625 48.7154 48.8265 48.8877 48.9610 49.0068 49.1839 49.2517 49.3763 49.9066 50.5787 51.0710 51.5786 51.8248 52.2018 52.2587 53.1543 53.3289 53.8540 54.2200 54.5805 55.2954 55.5821 56.8699 60.3156 65.0859 66.7841 67.2727 67.8448 68.5661 68.8164 69.0131 69.4642 69.7053 70.0804 70.3195 70.5790 72.4871 73.7913 73.9476 74.5242 74.9438 75.3069 75.6509 76.0057 77.1876 80.6412 82.3911 88.0569 88.9394 88.9932 270.2039 686.3200 689.0044 690.4164 693.2958 693.7606 694.6310 696.1903 696.8490 698.7573 890.6887 891.2377 899.3441 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.697754 -0.404598 -0.393298 -0.400385 -0.822463 0.526866 0.529371 0.477249 0.453591 0.450101 -0.912700 0.479947 -0.899281 0.481144 0.473800 0.479245 -0.945493 0.458617 -0.894504 0.472329 -0.924309 0.455356 -0.908042 0.465386 0.470473 -0.895125 0.472022 0.478583 -0.868896 0.473600 0.473661 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3022 9.4046 9.3933 9.4004 8.8225 0.4731 0.4706 0.5228 0.5464 0.5499 8.9127 0.5201 8.8993 0.5189 0.5262 0.5208 8.9455 0.5414 8.8945 0.5277 8.9243 0.5446 8.9080 0.5346 0.5295 8.8951 0.5280 0.5214 8.8689 0.5264 0.5263 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6978 -0.4046 -0.3933 -0.4004 -0.8225 0.5269 0.5294 0.4772 0.4536 0.4501 -0.9127 0.4799 -0.8993 0.4811 0.4738 0.4792 -0.9455 0.4586 -0.8945 0.4723 -0.9243 0.4554 -0.9080 0.4654 0.4705 -0.8951 0.4720 0.4786 -0.8689 0.4736 0.4737 3.6786 0.9977 1.0068 0.9963 1.8113 0.7437 0.7372 0.7974 0.8212 0.8090 1.6562 0.7974 1.6977 0.7933 0.7620 0.7562 1.6049 0.8116 1.7003 0.7609 1.6181 0.8141 1.6478 0.7720 0.8002 1.6951 0.7621 0.7932 1.6914 0.7608 0.7683 3.6786 0.9977 1.0068 0.9963 1.8113 0.7437 0.7372 0.7974 0.8212 0.8090 1.6562 0.7974 1.6977 0.7933 0.7620 0.7562 1.6049 0.8116 1.7003 0.7609 1.6181 0.8141 1.6478 0.7720 0.8002 1.6951 0.7621 0.7932 1.6914 0.7608 0.7683 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9391 0.9762 0.9430 0.7540 0.5240 0.4782 0.2133 0.2534 0.6350 0.1588 0.6682 0.1546 0.7323 0.5946 0.7580 0.2006 0.6078 0.7533 0.1806 0.6867 0.1238 0.7596 0.1422 0.6917 0.1214 0.7634 0.6664 0.1309 0.7604 0.6450 0.7605 0.7488 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012905159 -1010.512253597968 -11.03751 9.37941 -1.65810 -17.54816 17.59312 0.04495 9.15974 -6.69930 2.46044 2.96734 7.54237 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9919,1.6501,-.8988;.0613,1.4879,.1256;.6477,2.7445,-1.6809;2.2702,1.8024,-.3691;1.0149,.4363,-1.7854;.0962,.083,-2.0714;1.5795,-.3775,-1.4253;.4404,.0398,2.789;-.0263,-2.7867,.3253;-1.4619,-2.2026,-1.2489;2.3256,-1.4972,-.9605;1.7714,-1.9424,-.2521;-1.2594,-.503,-2.4223;-1.9356,.0083,-1.9012;3.1074,-1.1611,-.5077;-1.4864,-.383,-3.351;.8162,-2.6642,.8147;.5911,-2.0011,1.4956;-.1066,-.7681,2.646;-.2288,-1.1565,3.5185;-1.6202,-2.7641,-.4772;-2.028,-2.1532,.1653;-2.9638,.8191,-.8731;-2.5319,1.6666,-.7236;-2.8218,.3209,-.0403;-2.4698,-.7633,1.306;-3.1631,-.9269,1.952;-1.6378,-.6705,1.8213;1.4293,1.4218,3.0323;.8132,2.1618,3.0301;1.9171,1.5239,2.2079; 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 1082.8392896355 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 2.008e-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 0.010 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9919,1.6501,-.8988;.0613,1.4879,.1256;.6477,2.7445,-1.6809;2.2702,1.8024,-.3691;1.0149,.4363,-1.7854;.0962,.083,-2.0714;1.5795,-.3775,-1.4253;.4404,.0398,2.789;-.0263,-2.7867,.3253;-1.4619,-2.2026,-1.2489;2.3256,-1.4972,-.9605;1.7714,-1.9424,-.2521;-1.2594,-.503,-2.4223;-1.9356,.0083,-1.9012;3.1074,-1.1611,-.5077;-1.4864,-.383,-3.351;.8162,-2.6642,.8147;.5911,-2.0011,1.4956;-.1066,-.7681,2.646;-.2288,-1.1565,3.5185;-1.6202,-2.7641,-.4772;-2.028,-2.1532,.1653;-2.9638,.8191,-.8731;-2.5319,1.6666,-.7236;-2.8218,.3209,-.0403;-2.4698,-.7633,1.306;-3.1631,-.9269,1.952;-1.6378,-.6705,1.8213;1.4293,1.4218,3.0323;.8132,2.1618,3.0301;1.9171,1.5239,2.2079; 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 2212 GEPOL Volume 1391.3305 GEPOL Surface-area 1039.0253 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60313562 1082.83928964 -2093.44242525 -3558.67531186 1465.23288661 -0.08236443 -2014.92792776 1004.32479214 2.00625131 60.999998162468 60.999998162468 121.999996324936 -64.264613768407 -5.530635636547 -69.795249404954 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 -681.6068 -681.5558 -681.5086 -531.0659 -530.6334 -530.6179 -530.4952 -530.4583 -530.4236 -530.2706 -530.0020 -529.9182 -192.1663 -35.6107 -34.3145 -34.2568 -31.3976 -30.7470 -30.6548 -30.5048 -30.2981 -30.1556 -30.0569 -29.8712 -29.5663 -17.6168 -17.2866 -16.4031 -16.3548 -16.2693 -16.2046 -16.1788 -16.0760 -15.9426 -15.7471 -15.6683 -15.2290 -14.9655 -13.6348 -13.5086 -13.0259 -12.8950 -12.7943 -12.7402 -12.4567 -12.4468 -12.2548 -12.0594 -12.0273 -11.8150 -11.5002 -11.4548 -11.2116 -10.5490 -10.4109 -10.3455 -10.2787 -10.2457 -10.1519 -9.9300 -9.8521 2.7283 3.5430 4.0766 4.2341 4.8267 5.1277 5.6626 6.0275 6.6821 6.8892 7.3166 7.7081 7.8739 8.2860 8.5655 8.6260 9.0106 9.3547 9.7324 9.8881 10.2213 10.6145 11.4846 13.0897 14.0035 15.1154 21.6306 22.2952 22.8421 23.0753 23.2414 23.4019 23.6656 23.9163 24.0620 24.6868 24.8765 25.1035 25.3168 25.6387 25.9586 26.3339 26.8860 27.1355 27.4806 27.5686 27.9550 28.1746 28.5153 28.8668 29.2415 29.5663 29.6070 29.9859 30.3579 30.7365 30.9184 31.2300 31.4941 31.6685 31.8312 32.2500 32.3058 32.4984 32.8488 32.9038 33.1761 33.3384 33.4670 33.7607 34.1903 34.4318 34.5526 35.0289 35.1521 35.3741 36.0782 36.4617 36.6355 36.8924 37.3432 37.8248 38.1430 38.3048 38.8215 39.5391 41.2539 41.8566 45.2006 45.9172 46.0037 46.5836 47.4586 47.6632 47.8157 47.9554 48.0135 48.0679 48.1936 48.2091 48.2545 48.2987 48.3358 48.4150 48.5104 48.5579 48.6569 48.7132 48.8227 48.8861 48.9521 48.9927 49.1850 49.2442 49.3557 49.8959 50.5694 51.0795 51.5853 51.8407 52.2188 52.2744 53.1491 53.3306 53.8728 54.2436 54.5917 55.3078 55.5736 56.8885 60.4311 65.1055 66.7404 67.2765 67.8340 68.5480 68.8140 69.0062 69.4654 69.7220 70.0730 70.3139 70.5744 72.4902 73.7762 73.9281 74.4889 74.9010 75.2870 75.6293 76.0277 77.1997 80.6298 82.4526 88.0358 88.9123 88.9904 270.2171 686.3366 688.9986 690.4287 693.2886 693.7503 694.6198 696.1735 696.8513 698.7429 890.6644 891.2332 899.3341 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 H H O H O H H H O H O H O H O H H O H H O H H 0.697564 -0.403984 -0.393772 -0.403222 -0.820077 0.527289 0.529793 0.476941 0.453468 0.450099 -0.912588 0.479983 -0.899037 0.481080 0.473830 0.479328 -0.945196 0.458563 -0.894362 0.472202 -0.924200 0.455244 -0.907974 0.465448 0.470378 -0.894466 0.472033 0.478266 -0.869375 0.473285 0.473460 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3024 9.4040 9.3938 9.4032 8.8201 0.4727 0.4702 0.5231 0.5465 0.5499 8.9126 0.5200 8.8990 0.5189 0.5262 0.5207 8.9452 0.5414 8.8944 0.5278 8.9242 0.5448 8.9080 0.5346 0.5296 8.8945 0.5280 0.5217 8.8694 0.5267 0.5265 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6976 -0.4040 -0.3938 -0.4032 -0.8201 0.5273 0.5298 0.4769 0.4535 0.4501 -0.9126 0.4800 -0.8990 0.4811 0.4738 0.4793 -0.9452 0.4586 -0.8944 0.4722 -0.9242 0.4552 -0.9080 0.4654 0.4704 -0.8945 0.4720 0.4783 -0.8694 0.4733 0.4735 3.6790 0.9987 1.0061 0.9926 1.8142 0.7433 0.7368 0.7978 0.8214 0.8090 1.6564 0.7974 1.6983 0.7934 0.7620 0.7561 1.6052 0.8116 1.7002 0.7610 1.6183 0.8140 1.6478 0.7719 0.8002 1.6958 0.7621 0.7935 1.6907 0.7611 0.7691 3.6790 0.9987 1.0061 0.9926 1.8142 0.7433 0.7368 0.7978 0.8214 0.8090 1.6564 0.7974 1.6983 0.7934 0.7620 0.7561 1.6052 0.8116 1.7002 0.7610 1.6183 0.8140 1.6478 0.7719 0.8002 1.6958 0.7621 0.7935 1.6907 0.7611 0.7691 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9397 0.9758 0.9377 0.7585 0.5236 0.4772 0.2132 0.2539 0.6360 0.1581 0.6686 0.1544 0.7321 0.5945 0.7580 0.2008 0.6081 0.7533 0.1804 0.6866 0.1238 0.7598 0.1411 0.6923 0.1209 0.7635 0.6666 0.1308 0.7605 0.6464 0.7608 0.7479 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012924909 -1010.512336410573 -10.99959 9.33496 -1.66462 -17.55975 17.60319 0.04344 9.07776 -6.63329 2.44447 2.95775 7.51800 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9773,1.6541,-.8715;.0528,1.4937,.1568;.6199,2.7428,-1.6581;2.2637,1.8307,-.3517;1.0129,.4368,-1.7393;.0987,.0814,-2.0366;1.5817,-.3708,-1.3715;.4637,.0399,2.7437;-.0387,-2.8064,.3091;-1.4754,-2.2105,-1.2636;2.346,-1.4781,-.9063;1.7814,-1.9609,-.2297;-1.256,-.499,-2.4042;-1.9337,.0194,-1.8928;3.103,-1.1291,-.4194;-1.4703,-.3758,-3.3357;.7988,-2.6925,.8087;.5738,-2.0215,1.4817;-.0961,-.7615,2.6193;-.2124,-1.1343,3.4995;-1.6344,-2.7828,-.4996;-2.0452,-2.1785,.1471;-2.9787,.8256,-.8736;-2.5541,1.6759,-.7172;-2.8371,.3236,-.0432;-2.4795,-.7809,1.2892;-3.1649,-.922,1.9493;-1.6432,-.6757,1.7924;1.4788,1.4222,2.9635;.8624,2.1622,2.974;1.9366,1.5174,2.1199; 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 1084.4503234511 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 1.985e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9773,1.6541,-.8715;.0528,1.4937,.1568;.6199,2.7428,-1.6581;2.2637,1.8307,-.3517;1.0129,.4368,-1.7393;.0987,.0814,-2.0366;1.5817,-.3708,-1.3715;.4637,.0399,2.7437;-.0387,-2.8064,.3091;-1.4754,-2.2105,-1.2636;2.346,-1.4781,-.9063;1.7814,-1.9609,-.2297;-1.256,-.499,-2.4042;-1.9337,.0194,-1.8928;3.103,-1.1291,-.4194;-1.4703,-.3758,-3.3357;.7988,-2.6925,.8087;.5738,-2.0215,1.4817;-.0961,-.7615,2.6193;-.2124,-1.1343,3.4995;-1.6344,-2.7828,-.4996;-2.0452,-2.1785,.1471;-2.9787,.8256,-.8736;-2.5541,1.6759,-.7172;-2.8371,.3236,-.0432;-2.4795,-.7809,1.2892;-3.1649,-.922,1.9493;-1.6432,-.6757,1.7924;1.4788,1.4222,2.9635;.8624,2.1622,2.974;1.9366,1.5174,2.1199; 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 2215 GEPOL Volume 1390.8943 GEPOL Surface-area 1035.3003 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60357827 1084.45032345 -2095.05390172 -3561.79512061 1466.74121889 -0.08209222 -2014.91320054 1004.30962228 2.00626695 60.999997384135 60.999997384135 121.999994768271 -64.262402901542 -5.530333417011 -69.792736318553 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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-16.1512 -16.0683 -15.9447 -15.7492 -15.6643 -15.2314 -14.9459 -13.6271 -13.5019 -13.0348 -12.8844 -12.7989 -12.7376 -12.4643 -12.4411 -12.2553 -12.0625 -12.0416 -11.8096 -11.5132 -11.4582 -11.2297 -10.5647 -10.3965 -10.3493 -10.2896 -10.2492 -10.1578 -9.9253 -9.8581 2.7179 3.5532 4.0639 4.2412 4.8211 5.1194 5.6529 6.0784 6.6885 6.8923 7.3156 7.7117 7.8626 8.2740 8.5454 8.6162 8.9836 9.3294 9.6905 9.8408 10.2004 10.5947 11.5928 13.0888 13.9868 15.1019 21.6021 22.3297 22.8714 23.0680 23.2400 23.4254 23.6465 23.8993 24.0349 24.6829 24.8810 25.1339 25.3554 25.6120 26.0072 26.3287 26.8906 27.1317 27.5115 27.5659 27.9150 28.1671 28.5223 28.8979 29.2642 29.5358 29.6050 30.0095 30.3219 30.7167 30.8419 31.1967 31.4850 31.6686 31.8131 32.2591 32.3097 32.4808 32.8140 32.8870 33.1549 33.3411 33.4598 33.7950 34.1814 34.4285 34.5834 35.0615 35.1415 35.4340 36.0453 36.4969 36.6447 36.9347 37.3505 37.7869 38.1331 38.4248 39.0021 39.8342 41.2631 41.8668 45.2010 45.8179 46.0840 46.6646 47.4291 47.6728 47.8036 47.9435 48.0141 48.0629 48.1881 48.2035 48.2737 48.2955 48.3228 48.4193 48.4970 48.5566 48.6510 48.7113 48.8160 48.8853 48.9153 48.9652 49.1688 49.2604 49.3243 49.9012 50.5416 51.1118 51.6162 51.8844 52.2375 52.2803 53.1490 53.3424 53.9281 54.2868 54.6282 55.3328 55.5650 56.9387 60.6646 65.1590 66.6406 67.2899 67.7767 68.4990 68.7787 68.8818 69.3940 69.7452 70.0072 70.3062 70.5460 72.4757 73.7492 73.8367 74.3490 74.7854 75.2273 75.5666 75.9775 77.1456 80.6023 82.6001 87.9941 88.8256 89.0381 270.2350 686.3774 688.9765 690.4513 693.2448 693.6961 694.5545 696.1477 696.7854 698.7028 890.6103 891.2414 899.3318 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 H H O H O H H H O H O H O H O H H O H H O H H 0.697399 -0.402795 -0.394300 -0.408614 -0.816113 0.528544 0.530865 0.475995 0.453196 0.450135 -0.912139 0.479925 -0.898340 0.481052 0.474060 0.479580 -0.944849 0.458409 -0.893945 0.472053 -0.923802 0.455011 -0.907593 0.465519 0.469990 -0.893210 0.472286 0.477610 -0.870710 0.472306 0.472477 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3026 9.4028 9.3943 9.4086 8.8161 0.4715 0.4691 0.5240 0.5468 0.5499 8.9121 0.5201 8.8983 0.5189 0.5259 0.5204 8.9448 0.5416 8.8939 0.5279 8.9238 0.5450 8.9076 0.5345 0.5300 8.8932 0.5277 0.5224 8.8707 0.5277 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6974 -0.4028 -0.3943 -0.4086 -0.8161 0.5285 0.5309 0.4760 0.4532 0.4501 -0.9121 0.4799 -0.8983 0.4811 0.4741 0.4796 -0.9448 0.4584 -0.8939 0.4721 -0.9238 0.4550 -0.9076 0.4655 0.4700 -0.8932 0.4723 0.4776 -0.8707 0.4723 0.4725 3.6794 1.0007 1.0055 0.9859 1.8188 0.7419 0.7358 0.7988 0.8218 0.8091 1.6576 0.7976 1.6999 0.7934 0.7619 0.7558 1.6057 0.8117 1.6997 0.7611 1.6189 0.8139 1.6480 0.7717 0.8005 1.6973 0.7619 0.7940 1.6888 0.7622 0.7723 3.6794 1.0007 1.0055 0.9859 1.8188 0.7419 0.7358 0.7988 0.8218 0.8091 1.6576 0.7976 1.6999 0.7934 0.7619 0.7558 1.6057 0.8117 1.6997 0.7611 1.6189 0.8139 1.6480 0.7717 0.8005 1.6973 0.7619 0.7940 1.6888 0.7622 0.7723 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9406 0.9754 0.9253 0.7679 0.5220 0.4746 0.2132 0.2552 0.6385 0.1562 0.6695 0.1539 0.7316 0.5948 0.7576 0.2006 0.6086 0.7531 0.1801 0.6863 0.1241 0.7600 0.1379 0.6941 0.1192 0.7638 0.6671 0.1309 0.7604 0.6499 0.7615 0.7450 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012979904 -1010.512363921597 -10.88755 9.20655 -1.68099 -17.61378 17.65506 0.04128 8.84790 -6.45852 2.38938 2.92174 7.42648 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.98,1.6549,-.878;.0527,1.497,.1488;.6277,2.7423,-1.6674;2.262,1.8238,-.3523;1.0131,.4361,-1.7488;.0983,.0804,-2.0436;1.5823,-.3721,-1.3822;.4614,.0389,2.7495;-.0362,-2.8038,.3108;-1.4721,-2.2085,-1.2619;2.341,-1.4797,-.9126;1.7761,-1.9523,-.2305;-1.2566,-.499,-2.4069;-1.9345,.0175,-1.894;3.0998,-1.1311,-.43;-1.4723,-.3764,-3.3381;.8014,-2.6885,.8102;.5757,-2.0197,1.4853;-.0976,-.763,2.6236;-.2152,-1.137,3.503;-1.6314,-2.7796,-.4973;-2.0426,-2.1758,.1495;-2.9766,.8235,-.8732;-2.5518,1.6733,-.717;-2.8351,.3214,-.0428;-2.4778,-.7786,1.292;-3.1645,-.9231,1.9503;-1.6415,-.6745,1.7965;1.4729,1.4203,2.9757;.857,2.1609,2.9848;1.9364,1.5174,2.1366; 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 1084.2068616057 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 1.990e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.98,1.6549,-.878;.0527,1.497,.1488;.6277,2.7423,-1.6674;2.262,1.8238,-.3523;1.0131,.4361,-1.7488;.0983,.0804,-2.0436;1.5823,-.3721,-1.3822;.4614,.0389,2.7495;-.0362,-2.8038,.3108;-1.4721,-2.2085,-1.2619;2.341,-1.4797,-.9126;1.7761,-1.9523,-.2305;-1.2566,-.499,-2.4069;-1.9345,.0175,-1.894;3.0998,-1.1311,-.43;-1.4723,-.3764,-3.3381;.8014,-2.6885,.8102;.5757,-2.0197,1.4853;-.0976,-.763,2.6236;-.2152,-1.137,3.503;-1.6314,-2.7796,-.4973;-2.0426,-2.1758,.1495;-2.9766,.8235,-.8732;-2.5518,1.6733,-.717;-2.8351,.3214,-.0428;-2.4778,-.7786,1.292;-3.1645,-.9231,1.9503;-1.6415,-.6745,1.7965;1.4729,1.4203,2.9757;.857,2.1609,2.9848;1.9364,1.5174,2.1366; 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 2215 GEPOL Volume 1390.8108 GEPOL Surface-area 1035.7872 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60355819 1084.20686161 -2094.81041980 -3561.32472574 1466.51430594 -0.08212999 -2014.92451241 1004.32095422 2.00625557 61.000001573981 61.000001573981 122.000003147961 -64.263734500911 -5.530494317978 -69.794228818889 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 -681.6082 -681.5638 -681.5077 -531.0752 -530.6443 -530.6063 -530.5085 -530.4596 -530.4358 -530.2703 -530.0036 -529.9241 -192.1680 -35.6064 -34.3040 -34.2597 -31.4178 -30.7347 -30.6594 -30.5025 -30.3051 -30.1604 -30.0584 -29.8766 -29.5723 -17.6359 -17.3202 -16.4075 -16.3478 -16.2674 -16.1955 -16.1622 -16.0713 -15.9438 -15.7513 -15.6689 -15.2310 -14.9582 -13.6307 -13.5032 -13.0331 -12.8912 -12.7977 -12.7385 -12.4608 -12.4450 -12.2570 -12.0628 -12.0384 -11.8164 -11.5094 -11.4598 -11.2191 -10.5588 -10.4007 -10.3485 -10.2859 -10.2480 -10.1575 -9.9275 -9.8586 2.7207 3.5526 4.0679 4.2436 4.8243 5.1215 5.6548 6.0748 6.6876 6.8949 7.3152 7.7103 7.8589 8.2856 8.5477 8.6250 8.9943 9.3373 9.6984 9.8548 10.2156 10.6054 11.5588 13.0918 14.0043 15.1140 21.6000 22.3262 22.8674 23.0655 23.2417 23.4175 23.6512 23.9045 24.0396 24.6871 24.8800 25.1273 25.3491 25.6175 25.9994 26.3303 26.8907 27.1401 27.5043 27.5682 27.9197 28.1662 28.5145 28.8988 29.2647 29.5331 29.6059 30.0053 30.3269 30.7199 30.8535 31.2004 31.4782 31.6660 31.8218 32.2613 32.3087 32.4919 32.8156 32.8936 33.1637 33.3395 33.4604 33.7838 34.1838 34.4306 34.5709 35.0494 35.1457 35.4168 36.0585 36.4939 36.6451 36.9283 37.3586 37.8042 38.1336 38.4108 38.9743 39.7879 41.2644 41.8756 45.2046 45.8815 46.0395 46.6571 47.4343 47.6708 47.8074 47.9469 48.0138 48.0638 48.1899 48.2019 48.2688 48.2952 48.3258 48.4168 48.5028 48.5569 48.6525 48.7113 48.8183 48.8833 48.9290 48.9774 49.1832 49.2625 49.3445 49.8971 50.5451 51.1081 51.6118 51.8736 52.2445 52.2719 53.1556 53.3449 53.9180 54.2815 54.6172 55.3314 55.5638 56.9220 60.5854 65.1582 66.6779 67.2983 67.7786 68.5087 68.7867 68.9230 69.4049 69.7376 70.0339 70.3131 70.5486 72.4940 73.7586 73.8564 74.3691 74.8043 75.2470 75.5756 76.0183 77.2047 80.6535 82.5634 88.0298 88.8863 89.0090 270.2385 686.3715 688.9797 690.4517 693.2509 693.7101 694.5654 696.1567 696.8140 698.7322 890.6430 891.2336 899.3420 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.697308 -0.403166 -0.393972 -0.406659 -0.817290 0.528085 0.530501 0.476211 0.453276 0.450222 -0.912566 0.480028 -0.898520 0.481113 0.474091 0.479563 -0.944831 0.458474 -0.893949 0.472077 -0.923960 0.455061 -0.907780 0.465490 0.470080 -0.893310 0.472191 0.477694 -0.870690 0.472566 0.472663 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3027 9.4032 9.3940 9.4067 8.8173 0.4719 0.4695 0.5238 0.5467 0.5498 8.9126 0.5200 8.8985 0.5189 0.5259 0.5204 8.9448 0.5415 8.8939 0.5279 8.9240 0.5449 8.9078 0.5345 0.5299 8.8933 0.5278 0.5223 8.8707 0.5274 0.5273 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6973 -0.4032 -0.3940 -0.4067 -0.8173 0.5281 0.5305 0.4762 0.4533 0.4502 -0.9126 0.4800 -0.8985 0.4811 0.4741 0.4796 -0.9448 0.4585 -0.8939 0.4721 -0.9240 0.4551 -0.9078 0.4655 0.4701 -0.8933 0.4722 0.4777 -0.8707 0.4726 0.4727 3.6794 1.0001 1.0059 0.9884 1.8173 0.7423 0.7361 0.7986 0.8216 0.8091 1.6568 0.7976 1.6995 0.7934 0.7618 0.7558 1.6057 0.8117 1.6999 0.7611 1.6186 0.8139 1.6479 0.7717 0.8005 1.6972 0.7619 0.7939 1.6889 0.7620 0.7717 3.6794 1.0001 1.0059 0.9884 1.8173 0.7423 0.7361 0.7986 0.8216 0.8091 1.6568 0.7976 1.6995 0.7934 0.7618 0.7558 1.6057 0.8117 1.6999 0.7611 1.6186 0.8139 1.6479 0.7717 0.8005 1.6972 0.7619 0.7939 1.6889 0.7620 0.7717 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9403 0.9757 0.9288 0.7649 0.5226 0.4753 0.2131 0.2549 0.6382 0.1564 0.6694 0.1539 0.7315 0.5943 0.7577 0.2011 0.6084 0.7531 0.1802 0.6862 0.1241 0.7599 0.1383 0.6939 0.1193 0.7637 0.6668 0.1311 0.7604 0.6494 0.7614 0.7456 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012970851 -1010.512432737683 -10.90499 9.22822 -1.67677 -17.60652 17.65592 0.04940 8.90603 -6.50059 2.40544 2.93260 7.45407 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9788,1.658,-.881;.0486,1.505,.1445;.6297,2.74,-1.6777;2.2561,1.8242,-.3491;1.0124,.4345,-1.7493;.0975,.0779,-2.0425;1.5824,-.3721,-1.3793;.4663,.0373,2.7449;-.0385,-2.8067,.3096;-1.4703,-2.2065,-1.2651;2.3416,-1.4737,-.9026;1.7718,-1.9489,-.2262;-1.2566,-.4981,-2.4062;-1.9366,.0162,-1.8935;3.0908,-1.1186,-.4099;-1.4697,-.3738,-3.3377;.7985,-2.6914,.8098;.5729,-2.023,1.4859;-.0961,-.7625,2.6214;-.2146,-1.1336,3.5017;-1.6319,-2.7804,-.503;-2.0427,-2.1799,.1467;-2.9775,.8216,-.8728;-2.5554,1.6722,-.7143;-2.8362,.3182,-.043;-2.4777,-.7806,1.2911;-3.1642,-.9215,1.9507;-1.6404,-.6747,1.7943;1.4835,1.416,2.9735;.8682,2.1572,2.9873;1.9413,1.5129,2.1317; 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 1084.2983486448 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 1.989e-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 0.009 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9788,1.658,-.881;.0486,1.505,.1445;.6297,2.74,-1.6777;2.2561,1.8242,-.3491;1.0124,.4345,-1.7493;.0975,.0779,-2.0425;1.5824,-.3721,-1.3793;.4663,.0373,2.7449;-.0385,-2.8067,.3096;-1.4703,-2.2065,-1.2651;2.3416,-1.4737,-.9026;1.7718,-1.9489,-.2262;-1.2566,-.4981,-2.4062;-1.9366,.0162,-1.8935;3.0908,-1.1186,-.4099;-1.4697,-.3738,-3.3377;.7985,-2.6914,.8098;.5729,-2.023,1.4859;-.0961,-.7625,2.6214;-.2146,-1.1336,3.5017;-1.6319,-2.7804,-.503;-2.0427,-2.1799,.1467;-2.9775,.8216,-.8728;-2.5554,1.6722,-.7143;-2.8362,.3182,-.043;-2.4777,-.7806,1.2911;-3.1642,-.9215,1.9507;-1.6404,-.6747,1.7943;1.4835,1.416,2.9735;.8682,2.1572,2.9873;1.9413,1.5129,2.1317; 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 2214 GEPOL Volume 1390.6783 GEPOL Surface-area 1035.4432 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.7s -1010.60362722 1084.29834864 -2094.90197587 -3561.49316914 1466.59119328 -0.08216579 -2014.92669220 1004.32306497 2.00625353 61.000006603359 61.000006603359 122.000013206718 -64.263989923068 -5.530579639624 -69.794569562692 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 -681.6224 -681.5587 -681.5135 -531.0612 -530.6453 -530.6020 -530.5059 -530.4629 -530.4372 -530.2683 -530.0024 -529.9265 -192.1672 -35.6175 -34.3215 -34.2618 -31.4042 -30.7343 -30.6609 -30.5013 -30.3007 -30.1617 -30.0585 -29.8743 -29.5721 -17.6262 -17.3116 -16.4131 -16.3461 -16.2649 -16.1947 -16.1634 -16.0714 -15.9443 -15.7574 -15.6724 -15.2338 -14.9727 -13.6348 -13.5024 -13.0331 -12.8979 -12.7984 -12.7404 -12.4599 -12.4463 -12.2592 -12.0653 -12.0373 -11.8239 -11.5087 -11.4642 -11.2135 -10.5563 -10.3998 -10.3474 -10.2820 -10.2477 -10.1571 -9.9278 -9.8584 2.7198 3.5518 4.0676 4.2506 4.8266 5.1223 5.6537 6.0876 6.6867 6.9017 7.3108 7.7074 7.8469 8.2972 8.5438 8.6359 8.9983 9.3428 9.6928 9.8543 10.2340 10.6150 11.5254 13.0938 14.0270 15.1291 21.5865 22.3345 22.8731 23.0605 23.2447 23.4171 23.6544 23.9106 24.0400 24.6874 24.8806 25.1269 25.3513 25.6128 26.0013 26.3315 26.8938 27.1440 27.4994 27.5633 27.9081 28.1636 28.5082 28.9084 29.2720 29.5221 29.6100 30.0074 30.3239 30.7153 30.8505 31.1960 31.4638 31.6626 31.8298 32.2624 32.3049 32.5033 32.8004 32.8919 33.1675 33.3420 33.4666 33.7794 34.1911 34.4233 34.5647 35.0417 35.1511 35.4043 36.0677 36.4957 36.6503 36.9232 37.3723 37.8200 38.1342 38.4180 38.9871 39.8312 41.2715 41.8760 45.2061 45.9288 45.9986 46.6736 47.4333 47.6759 47.8110 47.9495 48.0127 48.0653 48.1922 48.2008 48.2696 48.2948 48.3261 48.4142 48.5101 48.5600 48.6542 48.7089 48.8232 48.8802 48.9366 48.9909 49.1972 49.2737 49.3712 49.9005 50.5428 51.1175 51.6135 51.8708 52.2447 52.2648 53.1693 53.3560 53.9219 54.2886 54.6133 55.3414 55.5614 56.9035 60.5150 65.1640 66.7171 67.3068 67.7663 68.5078 68.7857 68.9146 69.3975 69.7323 70.0428 70.3186 70.5409 72.5046 73.7623 73.8640 74.3554 74.7886 75.2535 75.5791 76.0473 77.2546 80.7015 82.5486 88.0687 88.9400 88.9928 270.2383 686.3793 688.9822 690.4631 693.2430 693.7169 694.5601 696.1611 696.8240 698.7579 890.6695 891.2422 899.3636 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.697172 -0.403682 -0.393233 -0.404608 -0.819230 0.527984 0.530261 0.476130 0.453325 0.450349 -0.912389 0.479918 -0.898631 0.481268 0.474071 0.479643 -0.944808 0.458586 -0.893850 0.472158 -0.923959 0.455012 -0.907837 0.465418 0.470089 -0.893376 0.472210 0.477699 -0.870691 0.472495 0.472505 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3028 9.4037 9.3932 9.4046 8.8192 0.4720 0.4697 0.5239 0.5467 0.5497 8.9124 0.5201 8.8986 0.5187 0.5259 0.5204 8.9448 0.5414 8.8939 0.5278 8.9240 0.5450 8.9078 0.5346 0.5299 8.8934 0.5278 0.5223 8.8707 0.5275 0.5275 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6972 -0.4037 -0.3932 -0.4046 -0.8192 0.5280 0.5303 0.4761 0.4533 0.4503 -0.9124 0.4799 -0.8986 0.4813 0.4741 0.4796 -0.9448 0.4586 -0.8939 0.4722 -0.9240 0.4550 -0.9078 0.4654 0.4701 -0.8934 0.4722 0.4777 -0.8707 0.4725 0.4725 3.6794 0.9993 1.0069 0.9913 1.8148 0.7423 0.7362 0.7987 0.8216 0.8091 1.6570 0.7977 1.6994 0.7932 0.7619 0.7558 1.6059 0.8115 1.7000 0.7610 1.6186 0.8139 1.6478 0.7719 0.8005 1.6970 0.7619 0.7938 1.6888 0.7620 0.7720 3.6794 0.9993 1.0069 0.9913 1.8148 0.7423 0.7362 0.7987 0.8216 0.8091 1.6570 0.7977 1.6994 0.7932 0.7619 0.7558 1.6059 0.8115 1.7000 0.7610 1.6186 0.8139 1.6478 0.7719 0.8005 1.6970 0.7619 0.7938 1.6888 0.7620 0.7720 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9397 0.9766 0.9312 0.7623 0.5226 0.4751 0.2130 0.2552 0.6383 0.1563 0.6694 0.1538 0.7311 0.5941 0.7577 0.2015 0.6080 0.7530 0.1804 0.6859 0.1242 0.7599 0.1382 0.6943 0.1189 0.7637 0.6665 0.1314 0.7604 0.6494 0.7615 0.7455 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012975773 -1010.512479474218 -10.89291 9.21251 -1.68040 -17.62042 17.67920 0.05877 8.94720 -6.52023 2.42697 2.95252 7.50472 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9761,1.6607,-.8848;.0415,1.5096,.1378;.6306,2.7392,-1.6864;2.2488,1.8246,-.347;1.011,.4337,-1.7522;.0954,.0763,-2.043;1.5809,-.3714,-1.3769;.4692,.0362,2.745;-.0395,-2.8075,.3089;-1.4696,-2.2091,-1.2714;2.34,-1.467,-.8911;1.7707,-1.9454,-.2164;-1.2577,-.4979,-2.4062;-1.9353,.0203,-1.8938;3.0851,-1.1089,-.3957;-1.4697,-.3737,-3.338;.7956,-2.6927,.8124;.5686,-2.0245,1.4882;-.0949,-.7618,2.6198;-.2143,-1.1339,3.4996;-1.6306,-2.7795,-.5067;-2.0438,-2.1778,.1399;-2.9795,.818,-.8723;-2.5584,1.6691,-.715;-2.836,.3155,-.0422;-2.4764,-.779,1.2913;-3.1638,-.9243,1.9486;-1.6398,-.6747,1.7958;1.4923,1.4103,2.9725;.8802,2.1539,2.9851;1.9552,1.507,2.1341; 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 1084.4915461864 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 1.989e-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 0.010 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9761,1.6607,-.8848;.0415,1.5096,.1378;.6306,2.7392,-1.6864;2.2488,1.8246,-.347;1.011,.4337,-1.7522;.0954,.0763,-2.043;1.5809,-.3714,-1.3769;.4692,.0362,2.745;-.0395,-2.8075,.3089;-1.4696,-2.2091,-1.2714;2.34,-1.467,-.8911;1.7707,-1.9454,-.2164;-1.2577,-.4979,-2.4062;-1.9353,.0203,-1.8938;3.0851,-1.1089,-.3957;-1.4697,-.3737,-3.338;.7956,-2.6927,.8124;.5686,-2.0245,1.4882;-.0949,-.7618,2.6198;-.2143,-1.1339,3.4996;-1.6306,-2.7795,-.5067;-2.0438,-2.1778,.1399;-2.9795,.818,-.8723;-2.5584,1.6691,-.715;-2.836,.3155,-.0422;-2.4764,-.779,1.2913;-3.1638,-.9243,1.9486;-1.6398,-.6747,1.7958;1.4923,1.4103,2.9725;.8802,2.1539,2.9851;1.9552,1.507,2.1341; 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 2212 GEPOL Volume 1390.6023 GEPOL Surface-area 1035.3899 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60365047 1084.49154619 -2095.09519666 -3561.89283809 1466.79764143 -0.08209243 -2014.93531828 1004.33166781 2.00624493 61.000007898800 61.000007898800 122.000015797601 -64.265046665800 -5.530757293094 -69.795803958894 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 -681.6334 -681.5501 -681.5193 -531.0446 -530.6437 -530.6031 -530.5054 -530.4653 -530.4361 -530.2658 -530.0042 -529.9242 -192.1643 -35.6254 -34.3372 -34.2598 -31.3893 -30.7385 -30.6631 -30.5039 -30.2981 -30.1649 -30.0607 -29.8734 -29.5727 -17.6125 -17.3021 -16.4130 -16.3515 -16.2672 -16.1948 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0.465324 0.470221 -0.893571 0.472195 0.477796 -0.870678 0.472605 0.472440 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3030 9.4043 9.3926 9.4027 8.8208 0.4722 0.4699 0.5237 0.5466 0.5494 8.9126 0.5200 8.8987 0.5187 0.5260 0.5204 8.9450 0.5413 8.8938 0.5278 8.9239 0.5450 8.9080 0.5347 0.5298 8.8936 0.5278 0.5222 8.8707 0.5274 0.5276 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6970 -0.4043 -0.3926 -0.4027 -0.8208 0.5278 0.5301 0.4763 0.4534 0.4506 -0.9126 0.4800 -0.8987 0.4813 0.4740 0.4796 -0.9450 0.4587 -0.8938 0.4722 -0.9239 0.4550 -0.9080 0.4653 0.4702 -0.8936 0.4722 0.4778 -0.8707 0.4726 0.4724 3.6796 0.9983 1.0077 0.9940 1.8129 0.7424 0.7361 0.7985 0.8215 0.8089 1.6565 0.7977 1.6994 0.7932 0.7620 0.7558 1.6058 0.8114 1.7003 0.7609 1.6188 0.8138 1.6477 0.7720 0.8004 1.6966 0.7619 0.7937 1.6887 0.7619 0.7719 3.6796 0.9983 1.0077 0.9940 1.8129 0.7424 0.7361 0.7985 0.8215 0.8089 1.6565 0.7977 1.6994 0.7932 0.7620 0.7558 1.6058 0.8114 1.7003 0.7609 1.6188 0.8138 1.6477 0.7720 0.8004 1.6966 0.7619 0.7937 1.6887 0.7619 0.7719 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9390 0.9774 0.9337 0.7599 0.5227 0.4754 0.2131 0.2549 0.6383 0.1563 0.6693 0.1538 0.7309 0.5935 0.7576 0.2020 0.6076 0.7530 0.1807 0.6854 0.1246 0.7598 0.1382 0.6948 0.1183 0.7637 0.6661 0.1317 0.7604 0.6493 0.7614 0.7457 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012979491 -1010.512502016728 -10.85423 9.18756 -1.66667 -17.63652 17.69548 0.05896 8.98457 -6.54826 2.43631 2.95243 7.50449 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9705,1.663,-.8837;.0322,1.5132,.1363;.6263,2.7388,-1.6889;2.2413,1.8302,-.3428;1.0099,.4334,-1.7476;.0946,.0748,-2.0391;1.5806,-.3693,-1.367;.4766,.0342,2.7356;-.0434,-2.8112,.3068;-1.4693,-2.2079,-1.2775;2.3413,-1.4581,-.8711;1.7681,-1.9398,-.2016;-1.2578,-.4966,-2.4059;-1.9382,.017,-1.8923;3.079,-1.0945,-.3683;-1.4685,-.3696,-3.3376;.7898,-2.6982,.8141;.5613,-2.0307,1.4901;-.093,-.7608,2.6149;-.212,-1.1291,3.4965;-1.6319,-2.7821,-.5158;-2.0442,-2.1831,.1335;-2.982,.8168,-.8731;-2.5615,1.668,-.714;-2.8396,.3132,-.0433;-2.4766,-.7809,1.2876;-3.1627,-.9239,1.9471;-1.6391,-.674,1.7897;1.5096,1.4032,2.9603;.9002,2.1489,2.9765;1.9708,1.5005,2.1206; 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 1084.9112177898 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 1.988e-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 0.010 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9705,1.663,-.8837;.0322,1.5132,.1363;.6263,2.7388,-1.6889;2.2413,1.8302,-.3428;1.0099,.4334,-1.7476;.0946,.0748,-2.0391;1.5806,-.3693,-1.367;.4766,.0342,2.7356;-.0434,-2.8112,.3068;-1.4693,-2.2079,-1.2775;2.3413,-1.4581,-.8711;1.7681,-1.9398,-.2016;-1.2578,-.4966,-2.4059;-1.9382,.017,-1.8923;3.079,-1.0945,-.3683;-1.4685,-.3696,-3.3376;.7898,-2.6982,.8141;.5613,-2.0307,1.4901;-.093,-.7608,2.6149;-.212,-1.1291,3.4965;-1.6319,-2.7821,-.5158;-2.0442,-2.1831,.1335;-2.982,.8168,-.8731;-2.5615,1.668,-.714;-2.8396,.3132,-.0433;-2.4766,-.7809,1.2876;-3.1627,-.9239,1.9471;-1.6391,-.674,1.7897;1.5096,1.4032,2.9603;.9002,2.1489,2.9765;1.9708,1.5005,2.1206; 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 2211 GEPOL Volume 1390.3776 GEPOL Surface-area 1034.3894 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60376154 1084.91121779 -2095.51497933 -3562.71439530 1467.19941597 -0.08211999 -2014.93028628 1004.32652474 2.00625020 61.000011968075 61.000011968075 122.000023936151 -64.264430892056 -5.530765039042 -69.795195931098 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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47.8141 47.9559 48.0128 48.0683 48.1907 48.2018 48.2662 48.2944 48.3316 48.4108 48.5202 48.5670 48.6566 48.7120 48.8188 48.8759 48.9452 49.0095 49.2104 49.2802 49.3991 49.9095 50.5315 51.1189 51.6351 51.8598 52.2438 52.2669 53.2028 53.3592 53.9326 54.3063 54.6057 55.3690 55.5523 56.8870 60.4359 65.1741 66.7660 67.3174 67.7373 68.5337 68.8022 68.9355 69.4036 69.7248 70.0621 70.3290 70.5750 72.5107 73.7443 73.8824 74.3653 74.7800 75.2880 75.6113 76.0956 77.2918 80.7241 82.5513 88.1058 88.9688 89.0077 270.2314 686.3904 688.9848 690.4760 693.2365 693.7255 694.5619 696.1906 696.8464 698.7898 890.6791 891.2632 899.3881 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 H H O H O H H H O H O H O H O H H O H H O H H 0.696976 -0.404582 -0.392238 -0.402377 -0.821370 0.527911 0.530186 0.476269 0.453369 0.450706 -0.912604 0.479885 -0.898789 0.481392 0.474028 0.479720 -0.945025 0.458923 -0.893715 0.472293 -0.923693 0.454835 -0.908114 0.465269 0.470273 -0.893468 0.472212 0.477751 -0.870753 0.472520 0.472211 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3030 9.4046 9.3922 9.4024 8.8214 0.4721 0.4698 0.5237 0.5466 0.5493 8.9126 0.5201 8.8988 0.5186 0.5260 0.5203 8.9450 0.5411 8.8937 0.5277 8.9237 0.5452 8.9081 0.5347 0.5297 8.8935 0.5278 0.5222 8.8708 0.5275 0.5278 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6970 -0.4046 -0.3922 -0.4024 -0.8214 0.5279 0.5302 0.4763 0.4534 0.4507 -0.9126 0.4799 -0.8988 0.4814 0.4740 0.4797 -0.9450 0.4589 -0.8937 0.4723 -0.9237 0.4548 -0.9081 0.4653 0.4703 -0.8935 0.4722 0.4778 -0.8708 0.4725 0.4722 3.6795 0.9980 1.0082 0.9946 1.8124 0.7422 0.7360 0.7986 0.8216 0.8089 1.6564 0.7977 1.6994 0.7932 0.7620 0.7557 1.6059 0.8113 1.7004 0.7609 1.6190 0.8138 1.6477 0.7721 0.8004 1.6966 0.7619 0.7938 1.6886 0.7620 0.7724 3.6795 0.9980 1.0082 0.9946 1.8124 0.7422 0.7360 0.7986 0.8216 0.8089 1.6564 0.7977 1.6994 0.7932 0.7620 0.7557 1.6059 0.8113 1.7004 0.7609 1.6190 0.8138 1.6477 0.7721 0.8004 1.6966 0.7619 0.7938 1.6886 0.7620 0.7724 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9386 0.9779 0.9333 0.7597 0.5226 0.4751 0.2130 0.2551 0.6385 0.1561 0.6695 0.1537 0.7305 0.5931 0.7576 0.2026 0.6072 0.7529 0.1810 0.6847 0.1250 0.7597 0.1378 0.6955 0.1176 0.7637 0.6657 0.1321 0.7604 0.6497 0.7614 0.7455 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.012995138 -1010.512524447158 -10.79637 9.13883 -1.65754 -17.65403 17.71765 0.06362 8.98905 -6.54006 2.44899 2.95788 7.51833 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9648,1.6637,-.8814;.0239,1.516,.1362;.623,2.7391,-1.6887;2.2359,1.8338,-.339;1.0079,.4329,-1.7417;.0937,.0741,-2.0359;1.5774,-.368,-1.3557;.4821,.0324,2.7305;-.0452,-2.8133,.3078;-1.4686,-2.2085,-1.2817;2.3433,-1.4525,-.8589;1.7683,-1.9418,-.1958;-1.259,-.4963,-2.4057;-1.9396,.0184,-1.8933;3.0753,-1.0842,-.3498;-1.4683,-.369,-3.3377;.7873,-2.6999,.8159;.5577,-2.0315,1.4909;-.0918,-.76,2.6125;-.2103,-1.1269,3.4947;-1.6313,-2.7831,-.5203;-2.0446,-2.1838,.1282;-2.9847,.8162,-.8744;-2.5657,1.6684,-.7164;-2.8393,.3131,-.0447;-2.4764,-.7808,1.2847;-3.1623,-.9254,1.9439;-1.6393,-.6739,1.7871;1.5211,1.3975,2.9509;.9142,2.1453,2.967;1.9825,1.4934,2.1107; 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 1085.2735990056 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 1.980e-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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9648,1.6637,-.8814;.0239,1.516,.1362;.623,2.7391,-1.6887;2.2359,1.8338,-.339;1.0079,.4329,-1.7417;.0937,.0741,-2.0359;1.5774,-.368,-1.3557;.4821,.0324,2.7305;-.0452,-2.8133,.3078;-1.4686,-2.2085,-1.2817;2.3433,-1.4525,-.8589;1.7683,-1.9418,-.1958;-1.259,-.4963,-2.4057;-1.9396,.0184,-1.8933;3.0753,-1.0842,-.3498;-1.4683,-.369,-3.3377;.7873,-2.6999,.8159;.5577,-2.0315,1.4909;-.0918,-.76,2.6125;-.2103,-1.1269,3.4947;-1.6313,-2.7831,-.5203;-2.0446,-2.1838,.1282;-2.9847,.8162,-.8744;-2.5657,1.6684,-.7164;-2.8393,.3131,-.0447;-2.4764,-.7808,1.2847;-3.1623,-.9254,1.9439;-1.6393,-.6739,1.7871;1.5211,1.3975,2.9509;.9142,2.1453,2.967;1.9825,1.4934,2.1107; 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 2209 GEPOL Volume 1390.3597 GEPOL Surface-area 1034.0019 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60386524 1085.27359901 -2095.87746424 -3563.42785259 1467.55038835 -0.08209920 -2014.92645518 1004.32258995 2.00625424 61.000011798215 61.000011798215 122.000023596430 -64.263929718606 -5.530770415389 -69.794700133995 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 -681.6359 -681.5559 -681.5173 -531.0504 -530.6457 -530.6019 -530.5019 -530.4676 -530.4389 -530.2641 -530.0060 -529.9256 -192.1676 -35.6252 -34.3367 -34.2616 -31.3894 -30.7351 -30.6611 -30.5004 -30.2952 -30.1654 -30.0591 -29.8711 -29.5729 -17.6103 -17.3103 -16.4159 -16.3501 -16.2628 -16.1914 -16.1679 -16.0709 -15.9393 -15.7702 -15.6751 -15.2366 -14.9831 -13.6405 -13.5031 -13.0367 -12.8972 -12.8030 -12.7434 -12.4673 -12.4419 -12.2561 -12.0707 -12.0329 -11.8271 -11.5075 -11.4687 -11.2105 -10.5528 -10.4012 -10.3486 -10.2787 -10.2503 -10.1541 -9.9281 -9.8589 2.7183 3.5472 4.0650 4.2707 4.8310 5.1232 5.6520 6.1309 6.6854 6.9171 7.3099 7.7112 7.8316 8.2880 8.5345 8.6415 9.0092 9.3510 9.6973 9.8645 10.2514 10.6337 11.5015 13.0995 14.0242 15.1183 21.5586 22.3498 22.8893 23.0456 23.2420 23.4237 23.6583 23.9133 24.0217 24.6732 24.8768 25.1175 25.3580 25.5937 26.0022 26.3297 26.8928 27.1451 27.5361 27.5565 27.8769 28.1625 28.5032 28.9256 29.2957 29.4973 29.6316 30.0093 30.3269 30.7046 30.8655 31.1944 31.4062 31.6812 31.8542 32.2602 32.3024 32.5104 32.7849 32.8944 33.1751 33.3511 33.4748 33.7922 34.2085 34.4137 34.5535 35.0589 35.1763 35.3743 36.0720 36.5069 36.6635 36.9128 37.3770 37.8438 38.1432 38.4156 39.0195 39.9637 41.2828 41.8638 45.2023 45.9248 45.9960 46.6981 47.4201 47.6897 47.8130 47.9558 48.0143 48.0680 48.1931 48.2039 48.2669 48.2936 48.3324 48.4103 48.5216 48.5681 48.6572 48.7117 48.8164 48.8769 48.9456 49.0037 49.2055 49.2760 49.3871 49.9200 50.5262 51.1162 51.6487 51.8653 52.2402 52.2742 53.2046 53.3590 53.9416 54.3098 54.6069 55.3789 55.5497 56.8843 60.4697 65.1728 66.7432 67.3175 67.7295 68.5436 68.8086 68.9058 69.4028 69.7290 70.0484 70.3286 70.5918 72.5005 73.7284 73.8816 74.3536 74.7848 75.2956 75.6310 76.1061 77.2855 80.7010 82.5767 88.0942 88.9717 88.9931 270.2290 686.3949 688.9838 690.4826 693.2355 693.7281 694.5591 696.1996 696.8473 698.7940 890.6651 891.2609 899.3803 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.697057 -0.404339 -0.392385 -0.403300 -0.820824 0.528032 0.530362 0.476334 0.453379 0.450766 -0.912701 0.479935 -0.898738 0.481378 0.474017 0.479711 -0.945160 0.459039 -0.893754 0.472327 -0.923648 0.454759 -0.908190 0.465235 0.470335 -0.893387 0.472251 0.477772 -0.870841 0.472521 0.472057 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 H H O H O H H H O H O H O H O H H O H H O H H 4.3029 9.4043 9.3924 9.4033 8.8208 0.4720 0.4696 0.5237 0.5466 0.5492 8.9127 0.5201 8.8987 0.5186 0.5260 0.5203 8.9452 0.5410 8.8938 0.5277 8.9236 0.5452 8.9082 0.5348 0.5297 8.8934 0.5277 0.5222 8.8708 0.5275 0.5279 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6971 -0.4043 -0.3924 -0.4033 -0.8208 0.5280 0.5304 0.4763 0.4534 0.4508 -0.9127 0.4799 -0.8987 0.4814 0.4740 0.4797 -0.9452 0.4590 -0.8938 0.4723 -0.9236 0.4548 -0.9082 0.4652 0.4703 -0.8934 0.4723 0.4778 -0.8708 0.4725 0.4721 3.6794 0.9984 1.0080 0.9935 1.8131 0.7421 0.7358 0.7985 0.8217 0.8089 1.6563 0.7977 1.6995 0.7932 0.7621 0.7557 1.6059 0.8112 1.7004 0.7609 1.6191 0.8138 1.6476 0.7722 0.8003 1.6967 0.7619 0.7937 1.6885 0.7620 0.7728 3.6794 0.9984 1.0080 0.9935 1.8131 0.7421 0.7358 0.7985 0.8217 0.8089 1.6563 0.7977 1.6995 0.7932 0.7621 0.7557 1.6059 0.8112 1.7004 0.7609 1.6191 0.8138 1.6476 0.7722 0.8003 1.6967 0.7619 0.7937 1.6885 0.7620 0.7728 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9390 0.9778 0.9312 0.7611 0.5225 0.4745 0.2129 0.2555 0.6384 0.1561 0.6696 0.1536 0.7303 0.5927 0.7575 0.2029 0.6071 0.7529 0.1812 0.6842 0.1254 0.7597 0.1374 0.6959 0.1171 0.7637 0.6654 0.1323 0.7603 0.6500 0.7614 0.7451 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 7 28 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 22 16 17 17 18 18 19 18 27 20 21 21 25 22 23 22 24 24 25 25 26 25 27 28 29 28 30 -0.013008174 -1010.512543107671 -10.74691 9.09308 -1.65382 -17.67012 17.72710 0.05698 8.97299 -6.52619 2.44680 2.95385 7.50808 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 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 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;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9648,1.6637,-.8814;.0239,1.516,.1362;.623,2.7391,-1.6887;2.2359,1.8338,-.339;1.0079,.4329,-1.7417;.0937,.0741,-2.0359;1.5774,-.368,-1.3557;.4821,.0324,2.7305;-.0452,-2.8133,.3078;-1.4686,-2.2085,-1.2817;2.3433,-1.4525,-.8589;1.7683,-1.9418,-.1958;-1.259,-.4963,-2.4057;-1.9396,.0184,-1.8933;3.0753,-1.0842,-.3498;-1.4683,-.369,-3.3377;.7873,-2.6999,.8159;.5577,-2.0315,1.4909;-.0918,-.76,2.6125;-.2103,-1.1269,3.4947;-1.6313,-2.7831,-.5203;-2.0446,-2.1838,.1282;-2.9847,.8162,-.8744;-2.5657,1.6684,-.7164;-2.8393,.3131,-.0447;-2.4764,-.7808,1.2847;-3.1623,-.9254,1.9439;-1.6393,-.6739,1.7871;1.5211,1.3975,2.9509;.9142,2.1453,2.967;1.9825,1.4934,2.1107; 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 1085.2735990056 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 1.980e-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 0.011 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" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.9648,1.6637,-.8814;.0239,1.516,.1362;.623,2.7391,-1.6887;2.2359,1.8338,-.339;1.0079,.4329,-1.7417;.0937,.0741,-2.0359;1.5774,-.368,-1.3557;.4821,.0324,2.7305;-.0452,-2.8133,.3078;-1.4686,-2.2085,-1.2817;2.3433,-1.4525,-.8589;1.7683,-1.9418,-.1958;-1.259,-.4963,-2.4057;-1.9396,.0184,-1.8933;3.0753,-1.0842,-.3498;-1.4683,-.369,-3.3377;.7873,-2.6999,.8159;.5577,-2.0315,1.4909;-.0918,-.76,2.6125;-.2103,-1.1269,3.4947;-1.6313,-2.7831,-.5203;-2.0446,-2.1838,.1282;-2.9847,.8162,-.8744;-2.5657,1.6684,-.7164;-2.8393,.3131,-.0447;-2.4764,-.7808,1.2847;-3.1623,-.9254,1.9439;-1.6393,-.6739,1.7871;1.5211,1.3975,2.9509;.9142,2.1453,2.967;1.9825,1.4934,2.1107; 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 2209 GEPOL Volume 1390.3597 GEPOL Surface-area 1034.0019 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60387049 1085.27359901 -2095.87746950 -3563.42795205 1467.55048255 -0.08209885 -2014.92684004 1004.32296955 2.00625387 61.000011795793 61.000011795793 122.000023591585 -64.263939543688 -5.530770692425 -69.794710236114 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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47.8127 47.9555 48.0141 48.0680 48.1927 48.2037 48.2668 48.2935 48.3323 48.4102 48.5215 48.5681 48.6571 48.7115 48.8164 48.8770 48.9456 49.0036 49.2056 49.2760 49.3873 49.9193 50.5261 51.1161 51.6488 51.8653 52.2402 52.2745 53.2044 53.3589 53.9415 54.3097 54.6069 55.3789 55.5497 56.8846 60.4704 65.1727 66.7434 67.3177 67.7296 68.5435 68.8084 68.9051 69.4029 69.7291 70.0483 70.3287 70.5918 72.5003 73.7283 73.8813 74.3537 74.7848 75.2954 75.6310 76.1057 77.2854 80.7011 82.5773 88.0943 88.9717 88.9934 270.2295 686.3949 688.9833 690.4820 693.2359 693.7272 694.5593 696.1989 696.8470 698.7953 890.6652 891.2598 899.3801 -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 H H O H O H H H O H O H O H O H H O H H O H H 0.697058 -0.404326 -0.392402 -0.403347 -0.820750 0.528023 0.530374 0.476336 0.453380 0.450770 -0.912774 0.479978 -0.898752 0.481384 0.474020 0.479715 -0.945157 0.459043 -0.893754 0.472326 -0.923642 0.454748 -0.908216 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