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:.9864,-1.6956,-.3528;.0676,-2.7187,-.5586;.8335,-1.1872,.95;2.287,-2.1615,-.5096;.7467,-.6316,-1.3702;-.2467,-.387,-1.5904;1.3012,.259,-1.2403;-3.6727,.815,2.0597;4.0776,-.3358,.4226;-2.2616,-2.1885,.1916;2.0554,1.4491,-1.0342;1.4445,2.0552,-.5501;-1.6121,-.0386,-1.9493;-2.1702,-.6278,-1.4055;2.7327,1.1801,-.3734;-1.8095,.8673,-1.6007;3.7993,.482,.8506;3.1454,.1916,1.4962;-2.925,.7679,1.4541;-2.9937,-.1007,1.0096;-2.9583,-1.5602,-.0332;-3.7513,-2.0913,-.1733;-2.2372,2.3378,-.8199;-2.6345,1.9244,-.0339;-1.3755,2.6615,-.4949;-.3423,1.2232,2.2944;.1248,.4394,1.978;-1.282,1.0434,2.0798;.2447,2.9105,.3089;.066,2.3374,1.0995;.4796,3.7785,.6542; 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 1087.7703946560 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 1.932e-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:.9864,-1.6956,-.3528;.0676,-2.7187,-.5586;.8335,-1.1872,.95;2.287,-2.1615,-.5096;.7467,-.6316,-1.3702;-.2467,-.387,-1.5904;1.3012,.259,-1.2403;-3.6727,.815,2.0597;4.0776,-.3358,.4226;-2.2616,-2.1885,.1916;2.0554,1.4491,-1.0342;1.4445,2.0552,-.5501;-1.6121,-.0386,-1.9493;-2.1702,-.6278,-1.4055;2.7327,1.1801,-.3734;-1.8095,.8673,-1.6007;3.7993,.482,.8506;3.1454,.1916,1.4962;-2.925,.7679,1.4541;-2.9937,-.1007,1.0096;-2.9583,-1.5602,-.0332;-3.7513,-2.0913,-.1733;-2.2372,2.3378,-.8199;-2.6345,1.9244,-.0339;-1.3755,2.6615,-.4949;-.3423,1.2232,2.2944;.1248,.4394,1.978;-1.282,1.0434,2.0798;.2447,2.9105,.3089;.066,2.3374,1.0995;.4796,3.7785,.6542; 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 2181 GEPOL Volume 1377.6167 GEPOL Surface-area 1004.7379 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60856747 1087.77039466 -2098.37896212 -3568.10406194 1469.72509982 -0.08560997 -2014.89770708 1004.28913962 2.00629244 60.999944007662 60.999944007662 121.999888015324 -64.258885934518 -5.531631479712 -69.790517414231 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 -681.7157 -681.6436 -681.5487 -530.9183 -530.9126 -530.5895 -530.4603 -530.4272 -530.2766 -530.2735 -530.1584 -529.9595 -192.2187 -35.6578 -34.3626 -34.3089 -31.2451 -30.8716 -30.6335 -30.5399 -30.3160 -30.2471 -30.0062 -29.7854 -29.6507 -17.6278 -17.1657 -16.5714 -16.3355 -16.2955 -16.2338 -16.1329 -16.0806 -15.9662 -15.7896 -15.6972 -15.2627 -14.9821 -13.6123 -13.4314 -13.0933 -12.9855 -12.7991 -12.7434 -12.5639 -12.5121 -12.2091 -12.1557 -12.0736 -11.8573 -11.5378 -11.5095 -11.2389 -10.6450 -10.3865 -10.3138 -10.2775 -10.1776 -10.1048 -10.0453 -9.8865 2.6320 3.3618 4.0004 4.5572 5.0137 5.4932 5.8472 6.2992 6.5586 6.9916 7.1824 7.7649 8.0995 8.2517 8.5318 8.7952 9.0432 9.2538 9.4813 9.8486 10.3593 10.8431 11.7909 12.9802 14.0954 14.8940 21.3767 22.3569 22.6941 22.8009 23.2147 23.5717 23.8753 24.0525 24.4223 24.6652 24.7347 25.3140 25.5418 25.7903 26.1701 26.4870 26.7199 26.7991 27.1626 27.7365 27.8694 28.1295 28.8394 29.0624 29.1544 29.6967 29.9127 30.1521 30.4794 30.5048 30.9187 31.0649 31.5108 31.6108 31.8040 32.0867 32.5211 32.6247 32.7306 32.8410 32.9863 33.4727 33.6862 33.8082 34.0687 34.4158 34.7367 35.2837 36.0995 36.3937 36.5376 36.5738 36.8129 37.3482 37.7763 38.0064 38.2422 38.9769 39.7294 41.1483 41.6844 43.0075 45.0337 46.0709 46.3261 47.0030 47.4764 47.5735 47.8562 47.8611 48.0667 48.0844 48.1142 48.1945 48.2768 48.3553 48.3606 48.4304 48.4613 48.5205 48.5957 48.6595 48.7527 48.7766 48.9117 49.0589 49.1236 49.3970 49.5159 50.1666 50.4835 51.4369 51.7873 52.2399 52.3204 52.8455 52.9543 53.5649 54.0756 54.3425 54.9111 55.0477 56.3390 57.4131 60.8570 65.0473 65.0868 66.8797 67.1944 68.2177 68.7565 69.1209 69.3462 69.7344 70.2300 70.6675 71.5443 72.5150 72.6485 73.7029 74.2975 74.5678 75.0401 75.4829 75.7535 77.6217 80.8942 83.0800 87.9435 88.9217 88.9843 270.4129 686.6042 688.2320 690.5132 692.7803 693.3274 694.4959 696.2658 697.1709 699.2253 890.3568 891.5806 899.2595 -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 0.706528 -0.397828 -0.406868 -0.394989 -0.824418 0.524370 0.523121 0.473448 0.471933 0.482740 -0.940372 0.473899 -0.937382 0.468592 0.467792 0.463905 -0.867593 0.471427 -0.890005 0.476020 -0.854893 0.486421 -0.933224 0.452557 0.456897 -0.922706 0.457044 0.464005 -0.896739 0.473287 0.473031 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 4.2935 9.3978 9.4069 9.3950 8.8244 0.4756 0.4769 0.5266 0.5281 0.5173 8.9404 0.5261 8.9374 0.5314 0.5322 0.5361 8.8676 0.5286 8.8900 0.5240 8.8549 0.5136 8.9332 0.5474 0.5431 8.9227 0.5430 0.5360 8.8967 0.5267 0.5270 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 0.7065 -0.3978 -0.4069 -0.3950 -0.8244 0.5244 0.5231 0.4734 0.4719 0.4827 -0.9404 0.4739 -0.9374 0.4686 0.4678 0.4639 -0.8676 0.4714 -0.8900 0.4760 -0.8549 0.4864 -0.9332 0.4526 0.4569 -0.9227 0.4570 0.4640 -0.8967 0.4733 0.4730 3.6601 1.0009 1.0018 1.0032 1.8003 0.7456 0.7446 0.7613 0.7659 0.7587 1.6315 0.8010 1.6304 0.7997 0.8061 0.8154 1.6900 0.7668 1.6981 0.7913 1.7451 0.7491 1.6167 0.8140 0.8135 1.6267 0.7989 0.8078 1.6984 0.8005 0.7617 3.6601 1.0009 1.0018 1.0032 1.8003 0.7456 0.7446 0.7613 0.7659 0.7587 1.6315 0.8010 1.6304 0.7997 0.8061 0.8154 1.6900 0.7668 1.6981 0.7913 1.7451 0.7491 1.6167 0.8140 0.8135 1.6267 0.7989 0.8078 1.6984 0.8005 0.7617 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9445 0.8926 0.9616 0.7841 0.4852 0.4716 0.2537 0.2684 0.7594 0.7565 0.7345 0.6439 0.6572 0.1541 0.6812 0.6376 0.1161 0.1475 0.1777 0.7563 0.6646 0.1074 0.1332 0.1221 0.7475 0.7055 0.6892 0.1250 0.7352 0.6740 0.1770 0.6187 0.7594 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 16 15 22 16 17 18 19 18 23 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013432179 -1010.513961450254 -12.65357 9.60474 -3.04883 18.72145 -18.34624 0.37521 4.10985 -1.43289 2.67696 4.07459 10.35678 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:.9883,-1.6953,-.354;.0692,-2.7184,-.5586;.8371,-1.1879,.949;2.2882,-2.1618,-.5124;.7474,-.6316,-1.3716;-.2461,-.3848,-1.5892;1.3044,.2573,-1.2432;-3.6744,.817,2.0598;4.075,-.3353,.4229;-2.2689,-2.1982,.2019;2.0554,1.4499,-1.0358;1.4449,2.0542,-.5492;-1.6116,-.0388,-1.9478;-2.1687,-.6287,-1.4039;2.7336,1.1801,-.3762;-1.8105,.8667,-1.5993;3.7996,.4835,.8495;3.1471,.195,1.497;-2.9285,.7715,1.4533;-2.9945,-.0986,1.012;-2.9539,-1.5618,-.0313;-3.7504,-2.0832,-.1798;-2.2363,2.3384,-.821;-2.6347,1.9259,-.0352;-1.3743,2.6607,-.4952;-.3437,1.2203,2.2934;.1215,.437,1.9768;-1.2831,1.0418,2.0792;.2455,2.9092,.3106;.0604,2.3385,1.1006;.4817,3.7762,.6562; 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 1087.7705710390 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 1.933e-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:.9883,-1.6953,-.354;.0692,-2.7184,-.5586;.8371,-1.1879,.949;2.2882,-2.1618,-.5124;.7474,-.6316,-1.3716;-.2461,-.3848,-1.5892;1.3044,.2573,-1.2432;-3.6744,.817,2.0598;4.075,-.3353,.4229;-2.2689,-2.1982,.2019;2.0554,1.4499,-1.0358;1.4449,2.0542,-.5492;-1.6116,-.0388,-1.9478;-2.1687,-.6287,-1.4039;2.7336,1.1801,-.3762;-1.8105,.8667,-1.5993;3.7996,.4835,.8495;3.1471,.195,1.497;-2.9285,.7715,1.4533;-2.9945,-.0986,1.012;-2.9539,-1.5618,-.0313;-3.7504,-2.0832,-.1798;-2.2363,2.3384,-.821;-2.6347,1.9259,-.0352;-1.3743,2.6607,-.4952;-.3437,1.2203,2.2934;.1215,.437,1.9768;-1.2831,1.0418,2.0792;.2455,2.9092,.3106;.0604,2.3385,1.1006;.4817,3.7762,.6562; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2180 GEPOL Volume 1377.7213 GEPOL Surface-area 1005.1055 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60847115 1087.77057104 -2098.37904219 -3568.11348672 1469.73444453 -0.08570865 -2014.91462446 1004.30615331 2.00627530 60.999946072821 60.999946072821 121.999892145642 -64.261127739415 -5.531757094654 -69.792884834069 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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-16.1377 -16.0843 -15.9729 -15.7928 -15.6982 -15.2623 -14.9804 -13.6140 -13.4340 -13.0933 -12.9867 -12.8019 -12.7434 -12.5619 -12.5147 -12.2124 -12.1547 -12.0731 -11.8555 -11.5389 -11.5107 -11.2407 -10.6438 -10.3870 -10.3173 -10.2793 -10.1772 -10.1049 -10.0504 -9.8879 2.6369 3.3669 4.0045 4.5629 5.0199 5.4997 5.8582 6.3001 6.5593 6.9934 7.1894 7.7661 8.0978 8.2535 8.5253 8.7936 9.0417 9.2537 9.4830 9.8531 10.3598 10.8445 11.7937 12.9801 14.0882 14.8985 21.3756 22.3521 22.6955 22.8059 23.2178 23.5769 23.8710 24.0512 24.4189 24.6657 24.7423 25.3194 25.5399 25.8067 26.1731 26.4894 26.7401 26.8055 27.1738 27.7424 27.8722 28.1367 28.8581 29.0663 29.1617 29.6924 29.9137 30.1483 30.4822 30.5100 30.9191 31.0739 31.5110 31.6173 31.8063 32.0822 32.5126 32.6253 32.7302 32.8459 32.9855 33.4727 33.6839 33.8112 34.0694 34.4111 34.7360 35.2851 36.0933 36.3989 36.5379 36.5685 36.8109 37.3434 37.7680 38.0102 38.2397 38.9294 39.7257 41.1537 41.6905 43.0232 45.0241 46.0861 46.3460 46.9999 47.4733 47.5752 47.8535 47.8591 48.0583 48.0794 48.1124 48.1894 48.2736 48.3526 48.3586 48.4257 48.4576 48.5167 48.5931 48.6542 48.7459 48.7735 48.9098 49.0727 49.1213 49.3898 49.5192 50.1678 50.4843 51.4442 51.7968 52.2444 52.3175 52.8485 52.9562 53.5628 54.0836 54.3410 54.9138 55.0498 56.3410 57.4134 60.8647 65.0624 65.1176 66.8938 67.1882 68.2220 68.7693 69.1281 69.3475 69.7628 70.2465 70.6880 71.5484 72.5389 72.6994 73.6832 74.2938 74.6076 75.0238 75.5050 75.7609 77.6236 80.8995 83.0778 87.9446 88.9319 88.9945 270.4199 686.6071 688.2396 690.5144 692.7826 693.3104 694.4966 696.2651 697.1757 699.2204 890.3628 891.5834 899.2572 -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 0.705925 -0.397838 -0.406699 -0.394886 -0.824400 0.524420 0.523134 0.473467 0.471919 0.482722 -0.940412 0.473841 -0.937551 0.468727 0.467788 0.463919 -0.867608 0.471390 -0.889831 0.475948 -0.854555 0.486147 -0.933123 0.452658 0.456903 -0.922688 0.457057 0.463999 -0.896780 0.473376 0.473032 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 4.2941 9.3978 9.4067 9.3949 8.8244 0.4756 0.4769 0.5265 0.5281 0.5173 8.9404 0.5262 8.9376 0.5313 0.5322 0.5361 8.8676 0.5286 8.8898 0.5241 8.8546 0.5139 8.9331 0.5473 0.5431 8.9227 0.5429 0.5360 8.8968 0.5266 0.5270 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 0.7059 -0.3978 -0.4067 -0.3949 -0.8244 0.5244 0.5231 0.4735 0.4719 0.4827 -0.9404 0.4738 -0.9376 0.4687 0.4678 0.4639 -0.8676 0.4714 -0.8898 0.4759 -0.8546 0.4861 -0.9331 0.4527 0.4569 -0.9227 0.4571 0.4640 -0.8968 0.4734 0.4730 3.6609 1.0007 1.0020 1.0033 1.8003 0.7455 0.7447 0.7612 0.7659 0.7586 1.6315 0.8011 1.6303 0.7996 0.8061 0.8154 1.6900 0.7668 1.6982 0.7913 1.7454 0.7492 1.6168 0.8138 0.8135 1.6266 0.7989 0.8077 1.6982 0.8004 0.7617 3.6609 1.0007 1.0020 1.0033 1.8003 0.7455 0.7447 0.7612 0.7659 0.7586 1.6315 0.8011 1.6303 0.7996 0.8061 0.8154 1.6900 0.7668 1.6982 0.7913 1.7454 0.7492 1.6168 0.8138 0.8135 1.6266 0.7989 0.8077 1.6982 0.8004 0.7617 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9451 0.8930 0.9616 0.7841 0.4850 0.4719 0.2539 0.2682 0.7594 0.7565 0.7351 0.6441 0.6573 0.1541 0.6811 0.6375 0.1161 0.1474 0.1778 0.7564 0.6652 0.1073 0.1330 0.1215 0.7478 0.7055 0.6893 0.1249 0.7353 0.6743 0.1768 0.6188 0.7594 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 16 15 22 16 17 18 19 18 23 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013429032 -1010.513941014758 -12.68155 9.61544 -3.06611 18.72205 -18.34434 0.37771 4.12654 -1.43934 2.68720 4.09447 10.40732 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:.9931,-1.6953,-.3566;.0769,-2.7211,-.5614;.84,-1.1887,.9462;2.2941,-2.1579,-.5149;.7488,-.6324,-1.3743;-.2459,-.3877,-1.5903;1.3028,.2576,-1.245;-3.6806,.823,2.0599;4.0731,-.333,.4226;-2.2767,-2.2079,.2111;2.0573,1.4501,-1.0393;1.4455,2.0547,-.5546;-1.6109,-.0393,-1.9443;-2.1656,-.6289,-1.3977;2.7333,1.1816,-.3771;-1.8081,.8664,-1.5956;3.8005,.4865,.8488;3.1484,.1993,1.4972;-2.9358,.7776,1.453;-3.0011,-.0928,1.0138;-2.9516,-1.5636,-.0272;-3.7509,-2.0766,-.1842;-2.2352,2.3391,-.8224;-2.6352,1.929,-.0362;-1.3736,2.6614,-.4957;-.3482,1.2161,2.293;.1143,.432,1.9767;-1.2874,1.0407,2.0787;.2462,2.9063,.3126;.0685,2.3313,1.1004;.484,3.7713,.6614; 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 1087.5591353981 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 1.933e-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:.9931,-1.6953,-.3566;.0769,-2.7211,-.5614;.84,-1.1887,.9462;2.2941,-2.1579,-.5149;.7488,-.6324,-1.3743;-.2459,-.3877,-1.5903;1.3028,.2576,-1.245;-3.6806,.823,2.0599;4.0731,-.333,.4226;-2.2767,-2.2079,.2111;2.0573,1.4501,-1.0393;1.4455,2.0547,-.5546;-1.6109,-.0393,-1.9443;-2.1656,-.6289,-1.3977;2.7333,1.1816,-.3771;-1.8081,.8664,-1.5956;3.8005,.4865,.8488;3.1484,.1993,1.4972;-2.9358,.7776,1.453;-3.0011,-.0928,1.0138;-2.9516,-1.5636,-.0272;-3.7509,-2.0766,-.1842;-2.2352,2.3391,-.8224;-2.6352,1.929,-.0362;-1.3736,2.6614,-.4957;-.3482,1.2161,2.293;.1143,.432,1.9767;-1.2874,1.0407,2.0787;.2462,2.9063,.3126;.0685,2.3313,1.1004;.484,3.7713,.6614; 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 2178 GEPOL Volume 1378.0190 GEPOL Surface-area 1005.8164 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60837850 1087.55913540 -2098.16751390 -3567.69022295 1469.52270905 -0.08589272 -2014.92441475 1004.31603625 2.00626530 60.999942231677 60.999942231677 121.999884463354 -64.262409496455 -5.531769566330 -69.794179062785 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 -681.7160 -681.6267 -681.5494 -530.9135 -530.8985 -530.5868 -530.4628 -530.4241 -530.2758 -530.2706 -530.1527 -529.9637 -192.2121 -35.6568 -34.3540 -34.3108 -31.2476 -30.8841 -30.6426 -30.5530 -30.3319 -30.2537 -30.0196 -29.7918 -29.6588 -17.6250 -17.1661 -16.5597 -16.3437 -16.3064 -16.2397 -16.1383 -16.0802 -15.9778 -15.7942 -15.7016 -15.2620 -14.9785 -13.6152 -13.4332 -13.0928 -12.9881 -12.8041 -12.7423 -12.5623 -12.5171 -12.2152 -12.1548 -12.0732 -11.8554 -11.5399 -11.5104 -11.2414 -10.6443 -10.3873 -10.3210 -10.2790 -10.1779 -10.1063 -10.0496 -9.8897 2.6390 3.3697 4.0079 4.5649 5.0234 5.5039 5.8646 6.3001 6.5576 6.9917 7.1925 7.7661 8.0917 8.2560 8.5196 8.7952 9.0389 9.2549 9.4823 9.8472 10.3533 10.8492 11.7926 12.9820 14.0822 14.9041 21.3755 22.3570 22.6937 22.8111 23.2115 23.5838 23.8662 24.0471 24.4171 24.6748 24.7450 25.3264 25.5461 25.8228 26.1717 26.4972 26.7552 26.8169 27.1808 27.7513 27.8766 28.1407 28.8678 29.0713 29.1610 29.6866 29.9087 30.1585 30.4769 30.5113 30.9150 31.0727 31.5140 31.6052 31.8030 32.0784 32.5028 32.6181 32.7319 32.8394 32.9885 33.4741 33.6821 33.8115 34.0685 34.4141 34.7349 35.2871 36.0952 36.4036 36.5354 36.5685 36.7989 37.3564 37.7676 38.0209 38.2323 38.8691 39.7239 41.1567 41.6772 43.0171 45.0304 46.0975 46.3490 46.9856 47.4667 47.5719 47.8518 47.8613 48.0535 48.0782 48.1120 48.1847 48.2702 48.3504 48.3552 48.4230 48.4524 48.5107 48.5882 48.6572 48.7475 48.7701 48.9076 49.0822 49.1233 49.3898 49.5184 50.1683 50.4781 51.4588 51.7945 52.2402 52.3192 52.8470 52.9618 53.5694 54.0996 54.3421 54.9169 55.0580 56.3588 57.4170 60.8669 65.0733 65.1338 66.9036 67.1914 68.2210 68.7809 69.1255 69.3571 69.7547 70.2546 70.7076 71.5292 72.5452 72.7275 73.6602 74.3056 74.5805 75.0657 75.5212 75.7516 77.6189 80.8916 83.0778 87.9510 88.9378 89.0023 270.4274 686.6030 688.2366 690.5086 692.7842 693.2826 694.4963 696.2592 697.1826 699.2253 890.3709 891.5859 899.2617 -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 0.705304 -0.397924 -0.406465 -0.394741 -0.824364 0.524538 0.523014 0.473547 0.471854 0.482665 -0.940253 0.473737 -0.937778 0.468853 0.467650 0.463941 -0.867565 0.471336 -0.889512 0.475789 -0.854146 0.485894 -0.932994 0.452742 0.456968 -0.922583 0.457068 0.463844 -0.896695 0.473285 0.472992 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 4.2947 9.3979 9.4065 9.3947 8.8244 0.4755 0.4770 0.5265 0.5281 0.5173 8.9403 0.5263 8.9378 0.5311 0.5324 0.5361 8.8676 0.5287 8.8895 0.5242 8.8541 0.5141 8.9330 0.5473 0.5430 8.9226 0.5429 0.5362 8.8967 0.5267 0.5270 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 0.7053 -0.3979 -0.4065 -0.3947 -0.8244 0.5245 0.5230 0.4735 0.4719 0.4827 -0.9403 0.4737 -0.9378 0.4689 0.4676 0.4639 -0.8676 0.4713 -0.8895 0.4758 -0.8541 0.4859 -0.9330 0.4527 0.4570 -0.9226 0.4571 0.4638 -0.8967 0.4733 0.4730 3.6619 1.0004 1.0022 1.0034 1.8004 0.7453 0.7449 0.7612 0.7661 0.7583 1.6317 0.8011 1.6300 0.7995 0.8062 0.8154 1.6900 0.7668 1.6986 0.7913 1.7456 0.7493 1.6171 0.8137 0.8134 1.6266 0.7988 0.8080 1.6982 0.8005 0.7617 3.6619 1.0004 1.0022 1.0034 1.8004 0.7453 0.7449 0.7612 0.7661 0.7583 1.6317 0.8011 1.6300 0.7995 0.8062 0.8154 1.6900 0.7668 1.6986 0.7913 1.7456 0.7493 1.6171 0.8137 0.8134 1.6266 0.7988 0.8080 1.6982 0.8005 0.7617 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9458 0.8934 0.9617 0.7839 0.4846 0.4726 0.2541 0.2677 0.7594 0.7564 0.7359 0.6446 0.6575 0.1536 0.6808 0.6373 0.1163 0.1473 0.1781 0.7565 0.6662 0.1071 0.1327 0.1207 0.7481 0.7055 0.6894 0.1247 0.7354 0.6748 0.1765 0.6194 0.7595 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 20 14 16 15 22 16 17 18 19 18 23 18 27 19 20 20 21 22 23 22 24 24 28 25 26 25 27 25 29 28 29 28 30 -0.013422435 -1010.513956215433 -12.73552 9.64958 -3.08594 18.72133 -18.34220 0.37913 4.15495 -1.45722 2.69773 4.11637 10.46298 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:.9931,-1.6953,-.3566;.0769,-2.7211,-.5614;.84,-1.1887,.9462;2.2941,-2.1579,-.5149;.7488,-.6324,-1.3743;-.2459,-.3877,-1.5903;1.3028,.2576,-1.245;-3.6806,.823,2.0599;4.0731,-.333,.4226;-2.2767,-2.2079,.2111;2.0573,1.4501,-1.0393;1.4455,2.0547,-.5546;-1.6109,-.0393,-1.9443;-2.1656,-.6289,-1.3977;2.7333,1.1816,-.3771;-1.8081,.8664,-1.5956;3.8005,.4865,.8488;3.1484,.1993,1.4972;-2.9358,.7776,1.453;-3.0011,-.0928,1.0138;-2.9516,-1.5636,-.0272;-3.7509,-2.0766,-.1842;-2.2352,2.3391,-.8224;-2.6352,1.929,-.0362;-1.3736,2.6614,-.4957;-.3482,1.2161,2.293;.1143,.432,1.9767;-1.2874,1.0407,2.0787;.2462,2.9063,.3126;.0685,2.3313,1.1004;.484,3.7713,.6614; 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 1087.5591353981 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 1.933e-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 0.022 sec Total time needed 0.039 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:.9931,-1.6953,-.3566;.0769,-2.7211,-.5614;.84,-1.1887,.9462;2.2941,-2.1579,-.5149;.7488,-.6324,-1.3743;-.2459,-.3877,-1.5903;1.3028,.2576,-1.245;-3.6806,.823,2.0599;4.0731,-.333,.4226;-2.2767,-2.2079,.2111;2.0573,1.4501,-1.0393;1.4455,2.0547,-.5546;-1.6109,-.0393,-1.9443;-2.1656,-.6289,-1.3977;2.7333,1.1816,-.3771;-1.8081,.8664,-1.5956;3.8005,.4865,.8488;3.1484,.1993,1.4972;-2.9358,.7776,1.453;-3.0011,-.0928,1.0138;-2.9516,-1.5636,-.0272;-3.7509,-2.0766,-.1842;-2.2352,2.3391,-.8224;-2.6352,1.929,-.0362;-1.3736,2.6614,-.4957;-.3482,1.2161,2.293;.1143,.432,1.9767;-1.2874,1.0407,2.0787;.2462,2.9063,.3126;.0685,2.3313,1.1004;.484,3.7713,.6614; 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 2178 GEPOL Volume 1378.0190 GEPOL Surface-area 1005.8164 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -1010.60835556 1087.55913540 -2098.16749096 -3567.68885171 1469.52136075 -0.08589352 -2014.92280629 1004.31445073 2.00626687 60.999942235486 60.999942235486 121.999884470972 -64.262365015418 -5.531767788180 -69.794132803598 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 -681.7162 -681.6290 -681.5479 -530.9130 -530.8946 -530.5856 -530.4591 -530.4209 -530.2763 -530.2702 -530.1483 -529.9637 -192.2115 -35.6569 -34.3545 -34.3104 -31.2471 -30.8821 -30.6416 -30.5517 -30.3304 -30.2532 -30.0183 -29.7911 -29.6584 -17.6248 -17.1658 -16.5580 -16.3426 -16.3053 -16.2389 -16.1376 -16.0796 -15.9774 -15.7934 -15.7015 -15.2619 -14.9786 -13.6145 -13.4326 -13.0926 -12.9877 -12.8038 -12.7418 -12.5620 -12.5168 -12.2148 -12.1540 -12.0729 -11.8554 -11.5395 -11.5101 -11.2413 -10.6427 -10.3868 -10.3198 -10.2783 -10.1773 -10.1058 -10.0481 -9.8898 2.6396 3.3703 4.0085 4.5656 5.0239 5.5044 5.8655 6.3003 6.5581 6.9922 7.1927 7.7664 8.0922 8.2565 8.5200 8.7957 9.0396 9.2555 9.4825 9.8479 10.3535 10.8495 11.7929 12.9822 14.0825 14.9043 21.3758 22.3575 22.6942 22.8116 23.2120 23.5845 23.8666 24.0476 24.4172 24.6754 24.7457 25.3271 25.5467 25.8236 26.1721 26.4975 26.7562 26.8174 27.1815 27.7517 27.8770 28.1414 28.8689 29.0718 29.1616 29.6873 29.9095 30.1592 30.4773 30.5119 30.9154 31.0734 31.5148 31.6057 31.8040 32.0791 32.5033 32.6187 32.7324 32.8397 32.9889 33.4744 33.6826 33.8120 34.0690 34.4145 34.7348 35.2874 36.0955 36.4042 36.5355 36.5687 36.7989 37.3567 37.7680 38.0212 38.2325 38.8692 39.7246 41.1568 41.6775 43.0176 45.0306 46.0976 46.3491 46.9863 47.4672 47.5723 47.8524 47.8626 48.0546 48.0795 48.1127 48.1855 48.2708 48.3513 48.3556 48.4239 48.4534 48.5111 48.5887 48.6576 48.7484 48.7707 48.9076 49.0823 49.1236 49.3900 49.5193 50.1688 50.4786 51.4594 51.7952 52.2410 52.3196 52.8474 52.9626 53.5696 54.1005 54.3426 54.9176 55.0585 56.3590 57.4172 60.8672 65.0738 65.1352 66.9038 67.1917 68.2216 68.7816 69.1264 69.3574 69.7557 70.2552 70.7079 71.5296 72.5457 72.7290 73.6612 74.3058 74.5818 75.0669 75.5214 75.7522 77.6193 80.8920 83.0782 87.9512 88.9380 89.0024 270.4279 686.6058 688.2377 690.5114 692.7853 693.2851 694.4982 696.2614 697.1828 699.2257 890.3708 891.5854 899.2614 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 0.705320 -0.397954 -0.406471 -0.394729 -0.824360 0.524549 0.523004 0.473546 0.471849 0.482615 -0.940273 0.473733 -0.937788 0.468848 0.467639 0.463941 -0.867547 0.471327 -0.889449 0.475745 -0.854056 0.485875 -0.932984 0.452744 0.456955 -0.922530 0.457043 0.463819 -0.896643 0.473270 0.472965 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 4.2947 9.3980 9.4065 9.3947 8.8244 0.4755 0.4770 0.5265 0.5282 0.5174 8.9403 0.5263 8.9378 0.5312 0.5324 0.5361 8.8675 0.5287 8.8894 0.5243 8.8541 0.5141 8.9330 0.5473 0.5430 8.9225 0.5430 0.5362 8.8966 0.5267 0.5270 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 0.7053 -0.3980 -0.4065 -0.3947 -0.8244 0.5245 0.5230 0.4735 0.4718 0.4826 -0.9403 0.4737 -0.9378 0.4688 0.4676 0.4639 -0.8675 0.4713 -0.8894 0.4757 -0.8541 0.4859 -0.9330 0.4527 0.4570 -0.9225 0.4570 0.4638 -0.8966 0.4733 0.4730 3.6619 1.0004 1.0022 1.0035 1.8004 0.7453 0.7449 0.7612 0.7661 0.7583 1.6317 0.8011 1.6300 0.7995 0.8062 0.8154 1.6900 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