Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1445,-2.235,1.097;-.462,-2.2751,-.2749;-1.3096,-2.525,1.8374;.8067,-3.2238,1.3649;.3582,-.9,1.3967;.5676,-.7944,2.3314;-2.2301,.7647,1.0809;2.1113,1.2965,-2.7189;-1.3818,1.2089,.8449;-1.3271,1.4473,-.5798;1.6958,2.9867,.6014;2.0108,2.0606,.5224;-.7051,.5274,1.038;.9112,2.9237,1.158;2.2654,.3632,-2.5379;2.3995,.3296,-1.5677;.6631,3.2866,-1.8463;.3414,4.188,-1.9541;1.0696,3.2508,-.9441;-3.5414,-.2784,1.5657;-3.723,-.0208,2.4756;-3.0414,-1.0988,1.6492;-.2771,-.511,-2.5624;-.3349,-1.1424,-1.8315;.6788,-.2589,-2.6105;-1.2371,1.6204,-1.6103;-.4984,2.3239,-1.7307;-.8825,.7418,-2.0235;2.4411,.381,.201;3.2495,.0857,.6333;1.7162,-.1459,.6053; 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 1066.7719362698 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 1.997e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1445,-2.235,1.097;-.462,-2.2751,-.2749;-1.3096,-2.525,1.8374;.8067,-3.2238,1.3649;.3582,-.9,1.3967;.5676,-.7944,2.3314;-2.2301,.7647,1.0809;2.1113,1.2965,-2.7189;-1.3818,1.2089,.8449;-1.3271,1.4473,-.5798;1.6958,2.9867,.6014;2.0108,2.0606,.5224;-.7051,.5274,1.038;.9112,2.9237,1.158;2.2654,.3632,-2.5379;2.3995,.3296,-1.5677;.6631,3.2866,-1.8463;.3414,4.188,-1.9541;1.0696,3.2508,-.9441;-3.5414,-.2784,1.5657;-3.723,-.0208,2.4756;-3.0414,-1.0988,1.6492;-.2771,-.511,-2.5624;-.3349,-1.1424,-1.8315;.6788,-.2589,-2.6105;-1.2371,1.6204,-1.6103;-.4984,2.3239,-1.7307;-.8825,.7418,-2.0235;2.4411,.381,.201;3.2495,.0857,.6333;1.7162,-.1459,.6053; 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 2196 GEPOL Volume 1376.3557 GEPOL Surface-area 1019.2399 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60887788 1066.77193627 -2077.38081414 -3525.40853628 1448.02772214 -0.09222470 -2014.92428748 1004.31540961 2.00626643 61.000029597748 61.000029597748 122.000059195496 -64.262255418294 -5.532550083786 -69.794805502080 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 -681.5622 -681.3967 -681.2593 -531.2179 -530.5569 -530.5424 -530.4844 -530.3717 -530.3622 -530.2491 -530.2284 -530.1894 -191.8144 -35.3913 -34.1445 -33.9826 -31.7399 -30.6646 -30.6395 -30.5258 -30.3626 -30.0893 -30.0015 -29.9157 -29.7289 -17.2441 -16.9687 -16.9146 -16.3800 -16.2752 -16.2059 -16.1653 -16.0919 -15.9851 -15.9150 -15.6913 -14.9930 -14.8872 -13.7093 -13.2332 -13.1477 -12.8459 -12.7122 -12.6594 -12.5785 -12.4387 -12.3947 -12.2006 -11.8791 -11.7928 -11.6890 -11.3114 -10.9417 -10.5291 -10.3649 -10.3508 -10.2726 -10.2581 -10.1065 -10.0397 -9.9777 2.6526 3.6549 4.1373 4.5072 4.8837 5.1075 5.7128 6.0810 6.4011 7.3107 7.3452 7.6444 7.9795 8.5179 8.5615 8.8565 9.2129 9.2899 9.6098 10.2859 10.5395 11.2860 12.5977 13.3744 13.7245 15.1168 20.9712 21.4944 21.7550 22.5881 22.8988 23.6368 23.7491 24.0296 24.1462 24.3763 25.0040 25.3037 25.6939 25.9805 26.0405 26.2670 26.5453 26.6437 27.0168 27.3494 27.6691 28.2094 28.3488 28.8098 28.9986 29.4709 29.6734 29.9250 30.7154 31.0305 31.1952 31.4033 31.7556 31.7963 31.9263 32.1993 32.3540 32.4943 32.8051 33.3244 33.4372 33.5214 33.6273 33.9189 34.2418 34.5290 35.1761 35.3743 35.5164 35.7882 36.0692 36.5442 37.0747 37.3993 37.7255 37.8817 39.3540 39.4594 40.0985 40.7348 41.7814 43.6607 45.1618 46.4659 46.7247 46.9277 47.0074 47.5301 47.8557 47.9156 48.0409 48.0542 48.0910 48.1433 48.1519 48.2537 48.3253 48.3899 48.4873 48.5151 48.5759 48.7171 48.7288 49.1022 49.1534 49.2478 49.3277 49.3880 49.5098 49.6111 49.9207 50.4284 50.9408 51.1715 51.8613 52.0071 52.6232 53.2418 53.4909 53.6636 54.2053 55.2809 56.1010 56.5025 62.7572 65.3928 65.8445 67.0528 67.3324 67.9638 68.3713 68.9860 69.4999 69.9335 70.4907 71.6585 72.6611 73.1343 73.6872 74.2001 74.3353 75.0975 75.2927 75.3602 75.7732 78.8769 79.4871 84.4378 87.5066 89.0313 89.0939 271.0133 687.5984 689.3728 691.5264 692.3473 693.7770 695.5186 696.0010 696.6077 698.7855 890.2564 890.8936 898.7226 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.701459 -0.411383 -0.417893 -0.406946 -0.764483 0.481160 0.469674 0.455102 -0.938216 0.505478 -0.909574 0.468892 0.479658 0.459246 -0.909484 0.466969 -0.903659 0.474134 0.473520 -0.877721 0.471735 0.467867 -0.926701 0.467324 0.468225 -0.915276 0.500206 0.498412 -0.894097 0.474833 0.491540 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2985 9.4114 9.4179 9.4069 8.7645 0.5188 0.5303 0.5449 8.9382 0.4945 8.9096 0.5311 0.5203 0.5408 8.9095 0.5330 8.9037 0.5259 0.5265 8.8777 0.5283 0.5321 8.9267 0.5327 0.5318 8.9153 0.4998 0.5016 8.8941 0.5252 0.5085 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7015 -0.4114 -0.4179 -0.4069 -0.7645 0.4812 0.4697 0.4551 -0.9382 0.5055 -0.9096 0.4689 0.4797 0.4592 -0.9095 0.4670 -0.9037 0.4741 0.4735 -0.8777 0.4717 0.4679 -0.9267 0.4673 0.4682 -0.9153 0.5002 0.4984 -0.8941 0.4748 0.4915 3.6582 0.9936 0.9809 0.9897 1.8988 0.7482 0.8051 0.7859 1.6334 0.7685 1.6409 0.8020 0.7907 0.7778 1.6411 0.8041 1.6685 0.7605 0.8022 1.6760 0.7621 0.7829 1.6389 0.7962 0.8089 1.6625 0.7777 0.7796 1.7064 0.7598 0.7772 3.6582 0.9936 0.9809 0.9897 1.8988 0.7482 0.8051 0.7859 1.6334 0.7685 1.6409 0.8020 0.7907 0.7778 1.6411 0.8041 1.6685 0.7605 0.8022 1.6760 0.7621 0.7829 1.6389 0.7962 0.8089 1.6625 0.7777 0.7796 1.7064 0.7598 0.7772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8760 0.9021 0.9590 0.8556 0.7394 0.1217 0.1351 0.6512 0.1543 0.7646 0.2509 0.6607 0.5153 0.6653 0.7683 0.1744 0.1365 0.6715 0.1715 0.1313 0.7592 0.6252 0.2279 0.7639 0.7351 0.7091 0.6373 0.2440 0.5475 0.5350 0.7581 0.6338 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013190735 -1010.516217601408 3.29301 -2.73457 0.55844 26.43327 -22.28188 4.15139 -7.77985 9.64408 1.86424 4.58490 11.65389 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1447,-2.2328,1.0951;-.4645,-2.2723,-.2769;-1.3092,-2.5232,1.8362;.8063,-3.223,1.3604;.3586,-.8989,1.3955;.5677,-.7937,2.3307;-2.2283,.7626,1.0821;2.1185,1.2909,-2.7223;-1.3816,1.2083,.8459;-1.3283,1.4479,-.5793;1.6948,2.9888,.6027;2.011,2.0635,.5209;-.7043,.5267,1.0358;.9076,2.9229,1.1535;2.2678,.3578,-2.5358;2.3997,.329,-1.5652;.6605,3.2881,-1.8449;.3386,4.1901,-1.9486;1.0741,3.25,-.9448;-3.5409,-.2783,1.5683;-3.7274,-.0195,2.4768;-3.0427,-1.0995,1.656;-.2775,-.5109,-2.5656;-.3326,-1.1429,-1.8349;.6791,-.2599,-2.6142;-1.2385,1.6192,-1.6094;-.5002,2.3233,-1.73;-.883,.7409,-2.0233;2.4417,.3819,.2039;3.2508,.086,.634;1.7173,-.1457,.6077; 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 1066.7385989017 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 1.996e-02 Time for diagonalization 0.018 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 0.030 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1447,-2.2328,1.0951;-.4645,-2.2723,-.2769;-1.3092,-2.5232,1.8362;.8063,-3.223,1.3604;.3586,-.8989,1.3955;.5677,-.7937,2.3307;-2.2283,.7626,1.0821;2.1185,1.2909,-2.7223;-1.3816,1.2083,.8459;-1.3283,1.4479,-.5793;1.6948,2.9888,.6027;2.011,2.0635,.5209;-.7043,.5267,1.0358;.9076,2.9229,1.1535;2.2678,.3578,-2.5358;2.3997,.329,-1.5652;.6605,3.2881,-1.8449;.3386,4.1901,-1.9486;1.0741,3.25,-.9448;-3.5409,-.2783,1.5683;-3.7274,-.0195,2.4768;-3.0427,-1.0995,1.656;-.2775,-.5109,-2.5656;-.3326,-1.1429,-1.8349;.6791,-.2599,-2.6142;-1.2385,1.6192,-1.6094;-.5002,2.3233,-1.73;-.883,.7409,-2.0233;2.4417,.3819,.2039;3.2508,.086,.634;1.7173,-.1457,.6077; 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 2193 GEPOL Volume 1376.3608 GEPOL Surface-area 1019.5962 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60878711 1066.73859890 -2077.34738601 -3525.34802040 1448.00063439 -0.09219131 -2014.92236832 1004.31358121 2.00626817 61.000033628452 61.000033628452 122.000067256905 -64.262306246143 -5.532520324097 -69.794826570240 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 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-16.1601 -16.0951 -15.9895 -15.9179 -15.6886 -14.9899 -14.8834 -13.7090 -13.2318 -13.1477 -12.8493 -12.7111 -12.6606 -12.5756 -12.4380 -12.3940 -12.1986 -11.8789 -11.7901 -11.6881 -11.3084 -10.9435 -10.5275 -10.3655 -10.3513 -10.2722 -10.2563 -10.1075 -10.0383 -9.9801 2.6529 3.6557 4.1374 4.5071 4.8817 5.1077 5.7061 6.0843 6.4039 7.3126 7.3469 7.6415 7.9739 8.5197 8.5626 8.8563 9.2135 9.2881 9.6071 10.2759 10.5429 11.2827 12.6037 13.3745 13.7168 15.1125 20.9688 21.5006 21.7542 22.5875 22.9014 23.6375 23.7513 24.0322 24.1461 24.3786 24.9927 25.3063 25.7006 25.9780 26.0386 26.2671 26.5410 26.6394 27.0256 27.3473 27.6802 28.2044 28.3483 28.8120 28.9952 29.4733 29.6784 29.9300 30.7099 31.0256 31.1933 31.4060 31.7508 31.7950 31.9269 32.1900 32.3486 32.4889 32.8096 33.3215 33.4391 33.5209 33.6111 33.9315 34.2418 34.5443 35.1800 35.3830 35.5221 35.8026 36.0524 36.5456 37.0550 37.3998 37.7254 37.8872 39.3499 39.4581 40.1033 40.7270 41.7765 43.6588 45.1573 46.4669 46.7305 46.9309 47.0045 47.5282 47.8552 47.9116 48.0384 48.0542 48.0896 48.1405 48.1507 48.2552 48.3252 48.3911 48.4838 48.5169 48.5768 48.7138 48.7216 49.0945 49.1497 49.2485 49.3122 49.3884 49.5111 49.6032 49.9201 50.4221 50.9450 51.1702 51.8544 52.0062 52.6190 53.2425 53.4883 53.6660 54.2072 55.2888 56.1078 56.5077 62.7785 65.3989 65.8298 67.0364 67.3218 67.9674 68.3721 69.0045 69.4917 69.9339 70.4857 71.6695 72.6602 73.1364 73.6973 74.2252 74.3459 75.0996 75.2860 75.3320 75.7883 78.8476 79.4942 84.4460 87.4878 89.0310 89.0904 271.0105 687.6040 689.3737 691.5145 692.3459 693.7786 695.5242 695.9879 696.6130 698.7817 890.2547 890.8927 898.7149 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.701504 -0.411757 -0.417737 -0.407140 -0.764158 0.481298 0.469633 0.455217 -0.938358 0.505457 -0.909478 0.468949 0.479723 0.459227 -0.909421 0.467004 -0.903851 0.474086 0.473454 -0.877730 0.471680 0.467886 -0.926604 0.467264 0.468221 -0.915178 0.500197 0.498461 -0.894229 0.474799 0.491582 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2985 9.4118 9.4177 9.4071 8.7642 0.5187 0.5304 0.5448 8.9384 0.4945 8.9095 0.5311 0.5203 0.5408 8.9094 0.5330 8.9039 0.5259 0.5265 8.8777 0.5283 0.5321 8.9266 0.5327 0.5318 8.9152 0.4998 0.5015 8.8942 0.5252 0.5084 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7015 -0.4118 -0.4177 -0.4071 -0.7642 0.4813 0.4696 0.4552 -0.9384 0.5055 -0.9095 0.4689 0.4797 0.4592 -0.9094 0.4670 -0.9039 0.4741 0.4735 -0.8777 0.4717 0.4679 -0.9266 0.4673 0.4682 -0.9152 0.5002 0.4985 -0.8942 0.4748 0.4916 3.6581 0.9931 0.9811 0.9894 1.8993 0.7481 0.8052 0.7856 1.6333 0.7686 1.6411 0.8020 0.7907 0.7779 1.6411 0.8041 1.6681 0.7605 0.8022 1.6759 0.7622 0.7829 1.6392 0.7962 0.8088 1.6626 0.7777 0.7796 1.7061 0.7598 0.7772 3.6581 0.9931 0.9811 0.9894 1.8993 0.7481 0.8052 0.7856 1.6333 0.7686 1.6411 0.8020 0.7907 0.7779 1.6411 0.8041 1.6681 0.7605 0.8022 1.6759 0.7622 0.7829 1.6392 0.7962 0.8088 1.6626 0.7777 0.7796 1.7061 0.7598 0.7772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8754 0.9023 0.9588 0.8560 0.7392 0.1217 0.1352 0.6514 0.1542 0.7648 0.2507 0.6606 0.5156 0.6654 0.7682 0.1745 0.1363 0.6714 0.1714 0.1313 0.7592 0.6251 0.2279 0.7639 0.7351 0.7091 0.6374 0.2440 0.5475 0.5349 0.7582 0.6337 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013186557 -1010.516152112743 3.30300 -2.73673 0.56627 26.41524 -22.26759 4.14765 -7.76745 9.62416 1.85671 4.57941 11.63994 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1452,-2.2283,1.0906;-.4666,-2.2668,-.2825;-1.3093,-2.5189,1.8316;.8055,-3.2204,1.3529;.3593,-.8964,1.3918;.5667,-.7912,2.3277;-2.2274,.761,1.0856;2.1288,1.2803,-2.7222;-1.3824,1.2072,.8467;-1.3302,1.4435,-.5811;1.6948,2.9907,.6015;2.0083,2.0651,.52;-.7047,.5264,1.037;.9097,2.9283,1.1533;2.2757,.3471,-2.5347;2.4045,.3184,-1.5637;.6567,3.2901,-1.8403;.3337,4.1914,-1.9486;1.0619,3.2554,-.9348;-3.5441,-.2762,1.5769;-3.7285,-.0187,2.4861;-3.0464,-1.0981,1.6631;-.2758,-.51,-2.5744;-.3319,-1.1431,-1.8441;.683,-.2635,-2.6176;-1.2399,1.6161,-1.6097;-.5027,2.3226,-1.727;-.8814,.7404,-2.0278;2.4446,.382,.2068;3.2538,.088,.6372;1.7197,-.1449,.6103; 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 1066.5532334582 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 1.995e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1452,-2.2283,1.0906;-.4666,-2.2668,-.2825;-1.3093,-2.5189,1.8316;.8055,-3.2204,1.3529;.3593,-.8964,1.3918;.5667,-.7912,2.3277;-2.2274,.761,1.0856;2.1288,1.2803,-2.7222;-1.3824,1.2072,.8467;-1.3302,1.4435,-.5811;1.6948,2.9907,.6015;2.0083,2.0651,.52;-.7047,.5264,1.037;.9097,2.9283,1.1533;2.2757,.3471,-2.5347;2.4045,.3184,-1.5637;.6567,3.2901,-1.8403;.3337,4.1914,-1.9486;1.0619,3.2554,-.9348;-3.5441,-.2762,1.5769;-3.7285,-.0187,2.4861;-3.0464,-1.0981,1.6631;-.2758,-.51,-2.5744;-.3319,-1.1431,-1.8441;.683,-.2635,-2.6176;-1.2399,1.6161,-1.6097;-.5027,2.3226,-1.727;-.8814,.7404,-2.0278;2.4446,.382,.2068;3.2538,.088,.6372;1.7197,-.1449,.6103; 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 2196 GEPOL Volume 1376.5133 GEPOL Surface-area 1020.2993 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60874819 1066.55323346 -2077.16198164 -3524.98424681 1447.82226516 -0.09237440 -2014.92178982 1004.31304164 2.00626867 61.000039013711 61.000039013711 122.000078027421 -64.262276007477 -5.532467277202 -69.794743284679 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 -681.5517 -681.3951 -681.2525 -531.2274 -530.5465 -530.5380 -530.4758 -530.3794 -530.3509 -530.2614 -530.2356 -530.1915 -191.8167 -35.3805 -34.1319 -33.9781 -31.7419 -30.6662 -30.6366 -30.5199 -30.3611 -30.0924 -30.0122 -29.9236 -29.7370 -17.2450 -16.9721 -16.9147 -16.3873 -16.2523 -16.1920 -16.1511 -16.0966 -15.9957 -15.9247 -15.6874 -14.9879 -14.8780 -13.7057 -13.2314 -13.1452 -12.8556 -12.7109 -12.6596 -12.5712 -12.4438 -12.3940 -12.1983 -11.8801 -11.7873 -11.6892 -11.3072 -10.9485 -10.5239 -10.3645 -10.3510 -10.2700 -10.2554 -10.1162 -10.0420 -9.9858 2.6558 3.6564 4.1389 4.5039 4.8799 5.1075 5.6971 6.0849 6.4018 7.3125 7.3464 7.6387 7.9747 8.5185 8.5587 8.8592 9.2077 9.2956 9.5954 10.2643 10.5435 11.2752 12.6127 13.3724 13.7041 15.1032 20.9626 21.5296 21.7650 22.5738 22.9064 23.6397 23.7481 24.0347 24.1413 24.3797 24.9949 25.3116 25.6955 25.9643 26.0437 26.2715 26.5436 26.6315 27.0348 27.3512 27.6932 28.1890 28.3467 28.8036 28.9974 29.4757 29.6777 29.9330 30.6933 31.0320 31.1965 31.4220 31.7456 31.7980 31.9214 32.1856 32.3463 32.4859 32.8122 33.3144 33.4425 33.5231 33.6032 33.9104 34.2377 34.4985 35.1795 35.3879 35.5269 35.8070 36.0452 36.5417 37.0282 37.3981 37.7218 37.8913 39.3659 39.4601 40.1079 40.7321 41.7641 43.6536 45.1526 46.4638 46.7323 46.9313 46.9998 47.5272 47.8546 47.9086 48.0326 48.0567 48.0857 48.1349 48.1518 48.2555 48.3293 48.3902 48.4846 48.5200 48.5753 48.7023 48.7157 49.0825 49.1464 49.2432 49.2998 49.3822 49.5093 49.5905 49.9144 50.4113 50.9473 51.1719 51.8503 51.9953 52.6073 53.2470 53.4829 53.6589 54.2091 55.2830 56.0958 56.5146 62.8164 65.4030 65.8041 67.0116 67.3046 67.9740 68.3919 69.0366 69.5120 69.9568 70.4743 71.6861 72.6587 73.1347 73.6830 74.2035 74.3433 75.0956 75.3088 75.3306 75.7904 78.7956 79.4815 84.4653 87.4558 89.0242 89.0783 271.0073 687.6079 689.3712 691.4934 692.3516 693.7852 695.5221 696.0084 696.6195 698.7704 890.2423 890.8802 898.6937 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.701646 -0.412688 -0.417454 -0.407673 -0.763434 0.481678 0.469317 0.455323 -0.938481 0.505438 -0.909154 0.469038 0.479866 0.459533 -0.909155 0.466888 -0.904275 0.473712 0.473538 -0.877761 0.471612 0.467732 -0.926139 0.467088 0.468092 -0.914995 0.500126 0.498588 -0.894392 0.474672 0.491714 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2984 9.4127 9.4175 9.4077 8.7634 0.5183 0.5307 0.5447 8.9385 0.4946 8.9092 0.5310 0.5201 0.5405 8.9092 0.5331 8.9043 0.5263 0.5265 8.8778 0.5284 0.5323 8.9261 0.5329 0.5319 8.9150 0.4999 0.5014 8.8944 0.5253 0.5083 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7016 -0.4127 -0.4175 -0.4077 -0.7634 0.4817 0.4693 0.4553 -0.9385 0.5054 -0.9092 0.4690 0.4799 0.4595 -0.9092 0.4669 -0.9043 0.4737 0.4735 -0.8778 0.4716 0.4677 -0.9261 0.4671 0.4681 -0.9150 0.5001 0.4986 -0.8944 0.4747 0.4917 3.6579 0.9919 0.9815 0.9887 1.9002 0.7477 0.8056 0.7852 1.6331 0.7689 1.6417 0.8020 0.7905 0.7775 1.6413 0.8042 1.6672 0.7608 0.8019 1.6757 0.7622 0.7829 1.6401 0.7962 0.8088 1.6628 0.7778 0.7794 1.7057 0.7599 0.7770 3.6579 0.9919 0.9815 0.9887 1.9002 0.7477 0.8056 0.7852 1.6331 0.7689 1.6417 0.8020 0.7905 0.7775 1.6413 0.8042 1.6672 0.7608 0.8019 1.6757 0.7622 0.7829 1.6401 0.7962 0.8088 1.6628 0.7778 0.7794 1.7057 0.7599 0.7770 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8741 0.9028 0.9580 0.8571 0.7388 0.1219 0.1354 0.6521 0.1539 0.7652 0.2502 0.6604 0.5164 0.6655 0.7679 0.1752 0.1362 0.6716 0.1711 0.1313 0.7596 0.6242 0.2283 0.7640 0.7353 0.7093 0.6378 0.2442 0.5473 0.5345 0.7583 0.6334 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013172509 -1010.516178945104 3.30559 -2.74314 0.56245 26.37875 -22.23330 4.14545 -7.71260 9.58759 1.87499 4.58440 11.65262 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1457,-2.2261,1.0876;-.4674,-2.2631,-.2859;-1.3095,-2.517,1.8285;.8049,-3.219,1.3483;.3597,-.8952,1.3897;.5658,-.7902,2.3258;-2.2283,.7621,1.0885;2.138,1.2706,-2.7246;-1.3831,1.2068,.8474;-1.3311,1.4413,-.5825;1.6921,2.9924,.6002;2.0084,2.0675,.521;-.7058,.5257,1.0382;.9077,2.9297,1.1535;2.2809,.3375,-2.5337;2.4091,.3116,-1.5626;.6516,3.2931,-1.8376;.3267,4.1943,-1.941;1.0621,3.2559,-.9344;-3.5461,-.2753,1.5827;-3.7299,-.0171,2.4919;-3.048,-1.0968,1.6693;-.2744,-.5091,-2.5795;-.3302,-1.1428,-1.8497;.6846,-.2636,-2.6215;-1.2402,1.6139,-1.6105;-.5041,2.3217,-1.7268;-.8804,.7392,-2.0297;2.4464,.3836,.2083;3.2554,.0895,.6393;1.7208,-.1435,.6105; 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 1066.4033859686 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 1.995e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.028 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1457,-2.2261,1.0876;-.4674,-2.2631,-.2859;-1.3095,-2.517,1.8285;.8049,-3.219,1.3483;.3597,-.8952,1.3897;.5658,-.7902,2.3258;-2.2283,.7621,1.0885;2.138,1.2706,-2.7246;-1.3831,1.2068,.8474;-1.3311,1.4413,-.5825;1.6921,2.9924,.6002;2.0084,2.0675,.521;-.7058,.5257,1.0382;.9077,2.9297,1.1535;2.2809,.3375,-2.5337;2.4091,.3116,-1.5626;.6516,3.2931,-1.8376;.3267,4.1943,-1.941;1.0621,3.2559,-.9344;-3.5461,-.2753,1.5827;-3.7299,-.0171,2.4919;-3.048,-1.0968,1.6693;-.2744,-.5091,-2.5795;-.3302,-1.1428,-1.8497;.6846,-.2636,-2.6215;-1.2402,1.6139,-1.6105;-.5041,2.3217,-1.7268;-.8804,.7392,-2.0297;2.4464,.3836,.2083;3.2554,.0895,.6393;1.7208,-.1435,.6105; 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 2195 GEPOL Volume 1376.6052 GEPOL Surface-area 1021.0974 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60873968 1066.40338597 -2077.01212565 -3524.69884982 1447.68672417 -0.09234285 -2014.92218893 1004.31344924 2.00626825 61.000039943152 61.000039943152 122.000079886303 -64.262258435191 -5.532435443633 -69.794693878824 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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47.5260 47.8563 47.9099 48.0263 48.0592 48.0846 48.1297 48.1515 48.2558 48.3302 48.3898 48.4777 48.5222 48.5764 48.6975 48.7157 49.0808 49.1477 49.2390 49.2863 49.3807 49.5116 49.5841 49.9146 50.4042 50.9497 51.1736 51.8478 51.9952 52.6025 53.2456 53.4789 53.6575 54.2080 55.2785 56.0885 56.5147 62.8276 65.4071 65.7980 67.0041 67.3030 67.9627 68.3763 69.0340 69.5118 69.9580 70.4652 71.6880 72.6600 73.1393 73.6948 74.1990 74.3507 75.1069 75.2980 75.3517 75.7848 78.8108 79.4608 84.4690 87.4472 89.0223 89.0703 271.0064 687.6103 689.3691 691.4694 692.3567 693.7788 695.5224 696.0146 696.6137 698.7660 890.2354 890.8771 898.6879 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.701629 -0.412996 -0.417289 -0.407810 -0.763123 0.481731 0.469184 0.455501 -0.938557 0.505398 -0.908789 0.468989 0.479882 0.459617 -0.908995 0.466882 -0.904875 0.473714 0.473534 -0.877835 0.471583 0.467657 -0.926130 0.467096 0.468108 -0.914832 0.500145 0.498669 -0.894439 0.474642 0.491710 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2984 9.4130 9.4173 9.4078 8.7631 0.5183 0.5308 0.5445 8.9386 0.4946 8.9088 0.5310 0.5201 0.5404 8.9090 0.5331 8.9049 0.5263 0.5265 8.8778 0.5284 0.5323 8.9261 0.5329 0.5319 8.9148 0.4999 0.5013 8.8944 0.5254 0.5083 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7016 -0.4130 -0.4173 -0.4078 -0.7631 0.4817 0.4692 0.4555 -0.9386 0.5054 -0.9088 0.4690 0.4799 0.4596 -0.9090 0.4669 -0.9049 0.4737 0.4735 -0.8778 0.4716 0.4677 -0.9261 0.4671 0.4681 -0.9148 0.5001 0.4987 -0.8944 0.4746 0.4917 3.6578 0.9914 0.9817 0.9885 1.9006 0.7477 0.8057 0.7847 1.6330 0.7691 1.6423 0.8021 0.7905 0.7775 1.6415 0.8042 1.6661 0.7609 0.8019 1.6755 0.7623 0.7830 1.6402 0.7962 0.8088 1.6630 0.7778 0.7793 1.7056 0.7599 0.7770 3.6578 0.9914 0.9817 0.9885 1.9006 0.7477 0.8057 0.7847 1.6330 0.7691 1.6423 0.8021 0.7905 0.7775 1.6415 0.8042 1.6661 0.7609 0.8019 1.6755 0.7623 0.7830 1.6402 0.7962 0.8088 1.6630 0.7778 0.7793 1.7056 0.7599 0.7770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8737 0.9030 0.9579 0.8574 0.7388 0.1221 0.1354 0.6525 0.1536 0.7656 0.2498 0.6602 0.5170 0.6657 0.7678 0.1757 0.1361 0.6716 0.1711 0.1313 0.7596 0.6237 0.2284 0.7641 0.7354 0.7093 0.6379 0.2443 0.5472 0.5344 0.7583 0.6334 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013161572 -1010.516222682004 3.31512 -2.74333 0.57178 26.35865 -22.21578 4.14287 -7.67754 9.56363 1.88608 4.58776 11.66117 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1463,-2.2242,1.084;-.4692,-2.2589,-.2893;-1.3092,-2.5159,1.8259;.8041,-3.2179,1.3425;.3599,-.8939,1.3873;.5651,-.7894,2.3235;-2.2296,.7626,1.09;2.1508,1.2571,-2.7296;-1.3843,1.2069,.8484;-1.3319,1.441,-.584;1.6891,2.9952,.6026;2.0074,2.071,.5204;-.7065,.5252,1.037;.9029,2.9289,1.1547;2.2881,.3243,-2.5338;2.4142,.3028,-1.5622;.6469,3.296,-1.8322;.3207,4.1964,-1.9358;1.0574,3.2592,-.9293;-3.547,-.2742,1.5904;-3.7332,-.0144,2.4986;-3.0501,-1.0961,1.6794;-.2718,-.5072,-2.5841;-.3286,-1.1425,-1.8558;.6874,-.2637,-2.6263;-1.2398,1.6123,-1.6118;-.5048,2.3212,-1.7276;-.879,.738,-2.0304;2.4477,.3863,.2082;3.2571,.0928,.6392;1.7226,-.1413,.6107; 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 1066.2073515150 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 1.996e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.034 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1463,-2.2242,1.084;-.4692,-2.2589,-.2893;-1.3092,-2.5159,1.8259;.8041,-3.2179,1.3425;.3599,-.8939,1.3873;.5651,-.7894,2.3235;-2.2296,.7626,1.09;2.1508,1.2571,-2.7296;-1.3843,1.2069,.8484;-1.3319,1.441,-.584;1.6891,2.9952,.6026;2.0074,2.071,.5204;-.7065,.5252,1.037;.9029,2.9289,1.1547;2.2881,.3243,-2.5338;2.4142,.3028,-1.5622;.6469,3.296,-1.8322;.3207,4.1964,-1.9358;1.0574,3.2592,-.9293;-3.547,-.2742,1.5904;-3.7332,-.0144,2.4986;-3.0501,-1.0961,1.6794;-.2718,-.5072,-2.5841;-.3286,-1.1425,-1.8558;.6874,-.2637,-2.6263;-1.2398,1.6123,-1.6118;-.5048,2.3212,-1.7276;-.879,.738,-2.0304;2.4477,.3863,.2082;3.2571,.0928,.6392;1.7226,-.1413,.6107; 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 2197 GEPOL Volume 1376.6654 GEPOL Surface-area 1022.0417 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60865000 1066.20735151 -2076.81600152 -3524.32478603 1447.50878451 -0.09233655 -2014.92115886 1004.31250886 2.00626911 61.000042676342 61.000042676342 122.000085352684 -64.262308833813 -5.532403808791 -69.794712642605 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 -681.5513 -681.3956 -681.2525 -531.2330 -530.5443 -530.5363 -530.4683 -530.3857 -530.3400 -530.2617 -530.2315 -530.1896 -191.8177 -35.3786 -34.1306 -33.9777 -31.7468 -30.6606 -30.6291 -30.5233 -30.3606 -30.0881 -30.0054 -29.9256 -29.7363 -17.2474 -16.9729 -16.9267 -16.3838 -16.2525 -16.1924 -16.1519 -16.0896 -15.9869 -15.9225 -15.6879 -14.9869 -14.8768 -13.7010 -13.2318 -13.1398 -12.8632 -12.7097 -12.6599 -12.5676 -12.4464 -12.3882 -12.1923 -11.8805 -11.7862 -11.6901 -11.3067 -10.9497 -10.5224 -10.3609 -10.3489 -10.2707 -10.2507 -10.1105 -10.0431 -9.9874 2.6579 3.6579 4.1438 4.4931 4.8749 5.1103 5.6757 6.0869 6.3951 7.3144 7.3504 7.6301 7.9724 8.5172 8.5583 8.8560 9.2078 9.3016 9.5911 10.2822 10.5318 11.2663 12.6118 13.3729 13.6930 15.0982 20.9530 21.5410 21.7681 22.5620 22.9051 23.6372 23.7532 24.0315 24.1398 24.3728 24.9803 25.3188 25.6979 25.9528 26.0333 26.2741 26.5357 26.6239 27.0452 27.3518 27.7031 28.1565 28.3507 28.7936 28.9909 29.4790 29.6806 29.9337 30.6721 31.0445 31.1915 31.4237 31.7354 31.7990 31.9145 32.1829 32.3414 32.4798 32.8108 33.3110 33.4414 33.5216 33.5905 33.9022 34.2323 34.4698 35.1755 35.3898 35.5351 35.8184 35.9939 36.5349 36.9643 37.3904 37.7220 37.8878 39.3802 39.4661 40.1255 40.7514 41.7371 43.6510 45.1565 46.4602 46.7301 46.9308 46.9914 47.5229 47.8563 47.9114 48.0260 48.0607 48.0847 48.1290 48.1520 48.2564 48.3317 48.3886 48.4725 48.5236 48.5786 48.6929 48.7156 49.0850 49.1510 49.2389 49.2707 49.3852 49.5143 49.5829 49.9137 50.3956 50.9522 51.1733 51.8427 51.9876 52.5999 53.2453 53.4779 53.6589 54.2089 55.2684 56.0833 56.5138 62.8269 65.4078 65.8015 66.9999 67.3094 67.9502 68.3571 69.0254 69.5134 69.9586 70.4575 71.6841 72.6624 73.1447 73.6962 74.1864 74.3545 75.1308 75.2957 75.3831 75.7790 78.8505 79.4233 84.4644 87.4433 89.0241 89.0686 271.0087 687.6107 689.3597 691.4520 692.3631 693.7696 695.5235 696.0325 696.6097 698.7588 890.2346 890.8774 898.6860 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.701535 -0.413050 -0.417203 -0.407829 -0.763068 0.481746 0.469049 0.455700 -0.938691 0.505322 -0.908705 0.468952 0.479902 0.459777 -0.908823 0.466882 -0.905194 0.473561 0.473527 -0.877859 0.471547 0.467599 -0.926047 0.467088 0.468117 -0.914797 0.500204 0.498808 -0.894360 0.474628 0.491682 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2985 9.4131 9.4172 9.4078 8.7631 0.5183 0.5310 0.5443 8.9387 0.4947 8.9087 0.5310 0.5201 0.5402 8.9088 0.5331 8.9052 0.5264 0.5265 8.8779 0.5285 0.5324 8.9260 0.5329 0.5319 8.9148 0.4998 0.5012 8.8944 0.5254 0.5083 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7015 -0.4131 -0.4172 -0.4078 -0.7631 0.4817 0.4690 0.4557 -0.9387 0.5053 -0.9087 0.4690 0.4799 0.4598 -0.9088 0.4669 -0.9052 0.4736 0.4735 -0.8779 0.4715 0.4676 -0.9260 0.4671 0.4681 -0.9148 0.5002 0.4988 -0.8944 0.4746 0.4917 3.6579 0.9913 0.9818 0.9884 1.9006 0.7476 0.8058 0.7841 1.6329 0.7694 1.6426 0.8021 0.7905 0.7774 1.6417 0.8043 1.6652 0.7610 0.8019 1.6753 0.7623 0.7830 1.6402 0.7962 0.8088 1.6630 0.7777 0.7792 1.7058 0.7600 0.7770 3.6579 0.9913 0.9818 0.9884 1.9006 0.7476 0.8058 0.7841 1.6329 0.7694 1.6426 0.8021 0.7905 0.7774 1.6416 0.8043 1.6652 0.7610 0.8019 1.6753 0.7623 0.7830 1.6402 0.7962 0.8088 1.6630 0.7777 0.7792 1.7058 0.7600 0.7770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8736 0.9032 0.9578 0.8574 0.7388 0.1222 0.1353 0.6529 0.1533 0.7660 0.2494 0.6600 0.5176 0.6658 0.7676 0.1761 0.1360 0.6716 0.1711 0.1315 0.7598 0.6235 0.2287 0.7641 0.7356 0.7094 0.6379 0.2444 0.5469 0.5341 0.7583 0.6335 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013148114 -1010.516194476888 3.31934 -2.74733 0.57201 26.33911 -22.20089 4.13822 -7.64934 9.53053 1.88120 4.58159 11.64548 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1468,-2.2238,1.0815;-.4705,-2.2574,-.2909;-1.3094,-2.5152,1.8243;.8029,-3.2178,1.3394;.3603,-.8931,1.3852;.565,-.7888,2.3213;-2.2316,.7636,1.0922;2.1612,1.2467,-2.7343;-1.3862,1.2065,.8476;-1.3329,1.4354,-.5871;1.6849,2.9964,.606;2.0021,2.0715,.526;-.7075,.5258,1.0371;.8978,2.9316,1.158;2.2954,.3139,-2.5368;2.4198,.294,-1.5648;.6425,3.2984,-1.8296;.3148,4.1987,-1.9285;1.0582,3.2586,-.9296;-3.5487,-.2722,1.5977;-3.7331,-.0125,2.5064;-3.0515,-1.0939,1.685;-.2675,-.506,-2.5856;-.3297,-1.1419,-1.8587;.6923,-.2662,-2.627;-1.2389,1.6117,-1.6136;-.5068,2.3247,-1.724;-.8743,.7405,-2.0354;2.4482,.3902,.2049;3.2569,.0965,.6373;1.7232,-.1385,.6067; 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 1065.9744005001 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 1.998e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1468,-2.2238,1.0815;-.4705,-2.2574,-.2909;-1.3094,-2.5152,1.8243;.8029,-3.2178,1.3394;.3603,-.8931,1.3852;.565,-.7888,2.3213;-2.2316,.7636,1.0922;2.1612,1.2467,-2.7343;-1.3862,1.2065,.8476;-1.3329,1.4354,-.5871;1.6849,2.9964,.606;2.0021,2.0715,.526;-.7075,.5258,1.0371;.8978,2.9316,1.158;2.2954,.3139,-2.5368;2.4198,.294,-1.5648;.6425,3.2984,-1.8296;.3148,4.1987,-1.9285;1.0582,3.2586,-.9296;-3.5487,-.2722,1.5977;-3.7331,-.0125,2.5064;-3.0515,-1.0939,1.685;-.2675,-.506,-2.5856;-.3297,-1.1419,-1.8587;.6923,-.2662,-2.627;-1.2389,1.6117,-1.6136;-.5068,2.3247,-1.724;-.8743,.7405,-2.0354;2.4482,.3902,.2049;3.2569,.0965,.6373;1.7232,-.1385,.6067; 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 2197 GEPOL Volume 1376.7929 GEPOL Surface-area 1022.8582 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1010.60863748 1065.97440050 -2076.58303798 -3523.87015328 1447.28711529 -0.09234590 -2014.92235398 1004.31371650 2.00626788 61.000038890305 61.000038890305 122.000077780610 -64.262303145365 -5.532366992412 -69.794670137777 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 -681.5577 -681.3909 -681.2541 -531.2227 -530.5497 -530.5335 -530.4799 -530.3850 -530.3415 -530.2536 -530.2356 -530.1928 -191.8163 -35.3820 -34.1342 -33.9778 -31.7431 -30.6615 -30.6266 -30.5279 -30.3602 -30.0863 -30.0059 -29.9236 -29.7337 -17.2463 -16.9677 -16.9298 -16.3807 -16.2600 -16.1959 -16.1561 -16.0888 -15.9824 -15.9235 -15.6883 -14.9875 -14.8795 -13.6978 -13.2328 -13.1366 -12.8638 -12.7090 -12.6590 -12.5686 -12.4453 -12.3866 -12.1896 -11.8819 -11.7866 -11.6928 -11.3068 -10.9467 -10.5253 -10.3618 -10.3482 -10.2727 -10.2502 -10.1095 -10.0452 -9.9832 2.6577 3.6580 4.1453 4.4867 4.8736 5.1119 5.6668 6.0873 6.3935 7.3119 7.3533 7.6264 7.9699 8.5147 8.5553 8.8535 9.2040 9.2993 9.5912 10.2961 10.5299 11.2648 12.6067 13.3736 13.6933 15.1017 20.9518 21.5449 21.7688 22.5654 22.8999 23.6368 23.7544 24.0312 24.1415 24.3694 24.9719 25.3168 25.6984 25.9474 26.0236 26.2753 26.5386 26.6261 27.0425 27.3570 27.6953 28.1447 28.3528 28.7868 28.9862 29.4824 29.6745 29.9277 30.6652 31.0567 31.1812 31.4142 31.7361 31.8014 31.9130 32.1731 32.3377 32.4777 32.8058 33.3122 33.4362 33.5208 33.5786 33.8998 34.2336 34.4722 35.1717 35.3788 35.5326 35.8134 35.9689 36.5315 36.9402 37.3840 37.7275 37.8825 39.3866 39.4667 40.1334 40.7782 41.7279 43.6455 45.1554 46.4672 46.7360 46.9334 46.9930 47.5261 47.8576 47.9151 48.0248 48.0564 48.0854 48.1296 48.1498 48.2562 48.3292 48.3828 48.4629 48.5220 48.5788 48.6932 48.7123 49.0954 49.1546 49.2441 49.2657 49.3932 49.5157 49.5881 49.9164 50.3962 50.9520 51.1707 51.8459 51.9928 52.5963 53.2303 53.4753 53.6540 54.2009 55.2533 56.0747 56.5119 62.8089 65.4070 65.8134 67.0025 67.3241 67.9321 68.3466 69.0047 69.5075 69.9510 70.4574 71.6772 72.6640 73.1449 73.7109 74.1676 74.3561 75.1300 75.2894 75.3776 75.7528 78.8919 79.3972 84.4505 87.4512 89.0303 89.0764 271.0131 687.6054 689.3541 691.4308 692.3646 693.7601 695.5155 696.0286 696.5946 698.7656 890.2410 890.8817 898.6901 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.701273 -0.412596 -0.417257 -0.407599 -0.763381 0.481574 0.468919 0.455891 -0.938673 0.505049 -0.908717 0.468930 0.479799 0.459741 -0.908523 0.466878 -0.905511 0.473658 0.473612 -0.877871 0.471535 0.467467 -0.926248 0.467147 0.468230 -0.914833 0.500384 0.499013 -0.894044 0.474639 0.491515 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2987 9.4126 9.4173 9.4076 8.7634 0.5184 0.5311 0.5441 8.9387 0.4950 8.9087 0.5311 0.5202 0.5403 8.9085 0.5331 8.9055 0.5263 0.5264 8.8779 0.5285 0.5325 8.9262 0.5329 0.5318 8.9148 0.4996 0.5010 8.8940 0.5254 0.5085 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7013 -0.4126 -0.4173 -0.4076 -0.7634 0.4816 0.4689 0.4559 -0.9387 0.5050 -0.9087 0.4689 0.4798 0.4597 -0.9085 0.4669 -0.9055 0.4737 0.4736 -0.8779 0.4715 0.4675 -0.9262 0.4671 0.4682 -0.9148 0.5004 0.4990 -0.8940 0.4746 0.4915 3.6583 0.9919 0.9817 0.9887 1.9001 0.7478 0.8059 0.7834 1.6329 0.7697 1.6425 0.8020 0.7906 0.7775 1.6421 0.8043 1.6644 0.7609 0.8020 1.6751 0.7623 0.7831 1.6398 0.7961 0.8088 1.6628 0.7774 0.7790 1.7063 0.7599 0.7771 3.6583 0.9919 0.9817 0.9887 1.9001 0.7478 0.8059 0.7834 1.6329 0.7697 1.6425 0.8020 0.7906 0.7775 1.6421 0.8043 1.6644 0.7609 0.8020 1.6751 0.7623 0.7831 1.6398 0.7961 0.8088 1.6628 0.7774 0.7790 1.7063 0.7599 0.7771 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8744 0.9032 0.9581 0.8567 0.7389 0.1224 0.1351 0.6533 0.1530 0.7666 0.2491 0.6600 0.5183 0.6658 0.7676 0.1761 0.1360 0.6715 0.1713 0.1317 0.7597 0.6236 0.2292 0.7641 0.7358 0.7094 0.6376 0.2443 0.5462 0.5340 0.7583 0.6338 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013136636 -1010.516257217218 3.32636 -2.74795 0.57841 26.33126 -22.19512 4.13614 -7.62699 9.50952 1.88253 4.58106 11.64414 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1479,-2.2228,1.0776;-.4736,-2.2541,-.2937;-1.3098,-2.5137,1.822;.8007,-3.2181,1.333;.3612,-.8924,1.3821;.565,-.7884,2.3185;-2.2338,.764,1.0952;2.1843,1.2291,-2.7476;-1.3887,1.2045,.8461;-1.3346,1.4363,-.5907;1.678,2.9985,.6115;1.9985,2.0747,.5328;-.7097,.5241,1.0355;.892,2.9313,1.1644;2.3059,.2964,-2.5399;2.4279,.2854,-1.5673;.6371,3.3034,-1.8252;.3029,4.202,-1.9183;1.0518,3.2606,-.9251;-3.5517,-.2694,1.6088;-3.7331,-.0075,2.5174;-3.053,-1.0902,1.6959;-.2622,-.5045,-2.589;-.3296,-1.1431,-1.865;.6987,-.2693,-2.6289;-1.2374,1.6108,-1.6164;-.5063,2.3262,-1.7248;-.8704,.7398,-2.0364;2.4484,.396,.2014;3.2558,.102,.636;1.7234,-.134,.6008; 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 1065.6108067413 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 2.001e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1479,-2.2228,1.0776;-.4736,-2.2541,-.2937;-1.3098,-2.5137,1.822;.8007,-3.2181,1.333;.3612,-.8924,1.3821;.565,-.7884,2.3185;-2.2338,.764,1.0952;2.1843,1.2291,-2.7476;-1.3887,1.2045,.8461;-1.3346,1.4363,-.5907;1.678,2.9985,.6115;1.9985,2.0747,.5328;-.7097,.5241,1.0355;.892,2.9313,1.1644;2.3059,.2964,-2.5399;2.4279,.2854,-1.5673;.6371,3.3034,-1.8252;.3029,4.202,-1.9183;1.0518,3.2606,-.9251;-3.5517,-.2694,1.6088;-3.7331,-.0075,2.5174;-3.053,-1.0902,1.6959;-.2622,-.5045,-2.589;-.3296,-1.1431,-1.865;.6987,-.2693,-2.6289;-1.2374,1.6108,-1.6164;-.5063,2.3262,-1.7248;-.8704,.7398,-2.0364;2.4484,.396,.2014;3.2558,.102,.636;1.7234,-.134,.6008; 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 2202 GEPOL Volume 1376.8730 GEPOL Surface-area 1023.8805 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1010.60855358 1065.61080674 -2076.21936032 -3523.16852066 1446.94916034 -0.09237314 -2014.92184878 1004.31329520 2.00626822 61.000033349749 61.000033349749 122.000066699497 -64.262367048972 -5.532309156752 -69.794676205724 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 -681.5562 -681.3900 -681.2535 -531.2237 -530.5543 -530.5311 -530.4774 -530.3797 -530.3358 -530.2528 -530.2380 -530.1937 -191.8150 -35.3837 -34.1355 -33.9774 -31.7415 -30.6636 -30.6226 -30.5294 -30.3577 -30.0838 -30.0071 -29.9206 -29.7313 -17.2444 -16.9664 -16.9329 -16.3786 -16.2608 -16.1964 -16.1572 -16.0878 -15.9795 -15.9239 -15.6876 -14.9875 -14.8804 -13.6948 -13.2344 -13.1317 -12.8672 -12.7078 -12.6566 -12.5679 -12.4438 -12.3838 -12.1874 -11.8840 -11.7862 -11.6944 -11.3061 -10.9449 -10.5245 -10.3615 -10.3459 -10.2715 -10.2476 -10.1118 -10.0458 -9.9808 2.6601 3.6591 4.1489 4.4802 4.8710 5.1150 5.6467 6.0880 6.3906 7.3110 7.3556 7.6174 7.9700 8.5121 8.5562 8.8490 9.2052 9.2985 9.5913 10.3050 10.5266 11.2641 12.6016 13.3734 13.6919 15.1048 20.9386 21.5576 21.7652 22.5591 22.8997 23.6308 23.7559 24.0310 24.1451 24.3683 24.9650 25.3123 25.7013 25.9389 26.0161 26.2778 26.5340 26.6270 27.0447 27.3708 27.6905 28.1311 28.3550 28.7811 28.9866 29.4844 29.6717 29.9191 30.6530 31.0755 31.1698 31.4039 31.7302 31.8026 31.9125 32.1678 32.3376 32.4732 32.8022 33.3119 33.4255 33.5184 33.5728 33.8893 34.2303 34.4439 35.1644 35.3703 35.5336 35.8165 35.8999 36.5254 36.8868 37.3781 37.7292 37.8780 39.3960 39.4679 40.1446 40.7659 41.7171 43.6424 45.1539 46.4721 46.7416 46.9362 46.9928 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-0.926335 0.467158 0.468346 -0.915023 0.500535 0.499188 -0.893718 0.474639 0.491342 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2989 9.4121 9.4174 9.4074 8.7638 0.5186 0.5313 0.5437 8.9389 0.4951 8.9087 0.5311 0.5203 0.5403 8.9082 0.5330 8.9055 0.5263 0.5264 8.8779 0.5285 0.5326 8.9263 0.5328 0.5317 8.9150 0.4995 0.5008 8.8937 0.5254 0.5087 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7011 -0.4121 -0.4174 -0.4074 -0.7638 0.4814 0.4687 0.4563 -0.9389 0.5049 -0.9087 0.4689 0.4797 0.4597 -0.9082 0.4670 -0.9055 0.4737 0.4736 -0.8779 0.4715 0.4674 -0.9263 0.4672 0.4683 -0.9150 0.5005 0.4992 -0.8937 0.4746 0.4913 3.6586 0.9925 0.9814 0.9890 1.8995 0.7479 0.8061 0.7823 1.6325 0.7701 1.6425 0.8020 0.7907 0.7776 1.6425 0.8042 1.6640 0.7609 0.8022 1.6749 0.7624 0.7832 1.6396 0.7960 0.8088 1.6625 0.7771 0.7788 1.7069 0.7599 0.7773 3.6586 0.9925 0.9814 0.9890 1.8995 0.7479 0.8061 0.7823 1.6325 0.7701 1.6425 0.8020 0.7907 0.7776 1.6425 0.8042 1.6640 0.7609 0.8022 1.6749 0.7624 0.7832 1.6396 0.7960 0.8088 1.6625 0.7771 0.7788 1.7069 0.7599 0.7773 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8753 0.9031 0.9584 0.8561 0.7391 0.1226 0.1348 0.6538 0.1527 0.7673 0.2481 0.6598 0.5196 0.6659 0.7677 0.1759 0.1360 0.6712 0.1716 0.1318 0.7598 0.6239 0.2301 0.7642 0.7359 0.7095 0.6373 0.2444 0.5450 0.5337 0.7584 0.6343 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013116784 -1010.516287437795 3.34436 -2.75183 0.59253 26.32050 -22.18240 4.13810 -7.59087 9.47298 1.88212 4.58447 11.65279 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1508,-2.2207,1.0718;-.4808,-2.2487,-.2985;-1.3109,-2.5106,1.8195;.7971,-3.2181,1.3223;.3619,-.8916,1.377;.5649,-.7883,2.3138;-2.236,.7649,1.0991;2.2232,1.1974,-2.7686;-1.3915,1.2018,.8437;-1.3361,1.4305,-.5972;1.6685,3.0027,.6207;1.9935,2.0812,.5353;-.7134,.5212,1.0336;.8822,2.9281,1.1708;2.3248,.2657,-2.5446;2.4384,.2682,-1.5706;.6259,3.3149,-1.8154;.2825,4.2111,-1.9004;1.0407,3.2697,-.9151;-3.5543,-.2642,1.6267;-3.7334,.0009,2.5348;-3.0568,-1.0857,1.7154;-.2545,-.5027,-2.5956;-.3248,-1.1433,-1.8737;.7085,-.2739,-2.6351;-1.2358,1.6085,-1.6202;-.5074,2.3297,-1.723;-.8621,.7411,-2.043;2.4476,.4034,.197;3.2548,.1126,.6341;1.724,-.1281,.5964; 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 1064.9593101534 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 2.003e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1508,-2.2207,1.0718;-.4808,-2.2487,-.2985;-1.3109,-2.5106,1.8195;.7971,-3.2181,1.3223;.3619,-.8916,1.377;.5649,-.7883,2.3138;-2.236,.7649,1.0991;2.2232,1.1974,-2.7686;-1.3915,1.2018,.8437;-1.3361,1.4305,-.5972;1.6685,3.0027,.6207;1.9935,2.0812,.5353;-.7134,.5212,1.0336;.8822,2.9281,1.1708;2.3248,.2657,-2.5446;2.4384,.2682,-1.5706;.6259,3.3149,-1.8154;.2825,4.2111,-1.9004;1.0407,3.2697,-.9151;-3.5543,-.2642,1.6267;-3.7334,.0009,2.5348;-3.0568,-1.0857,1.7154;-.2545,-.5027,-2.5956;-.3248,-1.1433,-1.8737;.7085,-.2739,-2.6351;-1.2358,1.6085,-1.6202;-.5074,2.3297,-1.723;-.8621,.7411,-2.043;2.4476,.4034,.197;3.2548,.1126,.6341;1.724,-.1281,.5964; 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 2205 GEPOL Volume 1377.0314 GEPOL Surface-area 1025.0645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60840224 1064.95931015 -2075.56771240 -3521.90345984 1446.33574744 -0.09254241 -2014.92162324 1004.31322099 2.00626815 61.000021941305 61.000021941305 122.000043882610 -64.262351881769 -5.532183330322 -69.794535212091 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 -681.5553 -681.3894 -681.2519 -531.2244 -530.5572 -530.5275 -530.4844 -530.3832 -530.3243 -530.2515 -530.2344 -530.2035 -191.8141 -35.3821 -34.1347 -33.9757 -31.7385 -30.6658 -30.6174 -30.5325 -30.3557 -30.0822 -30.0096 -29.9201 -29.7306 -17.2424 -16.9687 -16.9300 -16.3770 -16.2562 -16.1921 -16.1532 -16.0857 -15.9792 -15.9275 -15.6848 -14.9861 -14.8786 -13.6910 -13.2361 -13.1258 -12.8743 -12.7062 -12.6566 -12.5653 -12.4438 -12.3808 -12.1839 -11.8881 -11.7853 -11.6985 -11.3053 -10.9435 -10.5255 -10.3619 -10.3438 -10.2707 -10.2435 -10.1132 -10.0507 -9.9787 2.6638 3.6616 4.1556 4.4673 4.8661 5.1196 5.6143 6.0896 6.3901 7.3099 7.3583 7.6032 7.9649 8.5080 8.5594 8.8405 9.2031 9.2936 9.5804 10.3058 10.5290 11.2577 12.6007 13.3741 13.6830 15.1029 20.9224 21.5801 21.7669 22.5509 22.9093 23.6199 23.7577 24.0338 24.1495 24.3718 24.9564 25.3089 25.7013 25.9244 26.0095 26.2831 26.5329 26.6244 27.0538 27.3904 27.6956 28.0868 28.3645 28.7769 28.9794 29.4866 29.6678 29.9177 30.6336 31.0870 31.1540 31.4051 31.7199 31.8045 31.9109 32.1499 32.3350 32.4650 32.7994 33.3098 33.4105 33.5150 33.5506 33.8610 34.2178 34.3992 35.1505 35.3655 35.5344 35.7932 35.8299 36.5112 36.8190 37.3717 37.7292 37.8749 39.3995 39.4743 40.1569 40.7853 41.6900 43.6382 45.1566 46.4698 46.7400 46.9379 46.9922 47.5243 47.8583 47.9204 48.0140 48.0451 48.0813 48.1221 48.1469 48.2547 48.3319 48.3571 48.4410 48.5269 48.5732 48.6779 48.7096 49.1082 49.1572 49.2064 49.2525 49.4052 49.5288 49.5889 49.9191 50.3798 50.9638 51.1654 51.8444 51.9873 52.5945 53.1970 53.4864 53.6573 54.1921 55.2013 56.0753 56.5108 62.7886 65.4089 65.8262 66.9840 67.3500 67.9146 68.3440 68.9687 69.4655 69.9546 70.4566 71.6722 72.6631 73.1381 73.7137 74.1210 74.3595 75.1396 75.2823 75.3774 75.7239 78.9115 79.3677 84.4265 87.4492 89.0268 89.0862 271.0140 687.6020 689.3350 691.3469 692.3653 693.7334 695.5028 696.0428 696.5720 698.7579 890.2474 890.8819 898.6910 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.701015 -0.411971 -0.417529 -0.407459 -0.763863 0.481339 0.468377 0.457250 -0.939187 0.504626 -0.908495 0.468789 0.479605 0.459589 -0.908023 0.467114 -0.905923 0.473717 0.473581 -0.877968 0.471410 0.467179 -0.926285 0.467174 0.468431 -0.915097 0.500746 0.499488 -0.893308 0.474612 0.491067 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2990 9.4120 9.4175 9.4075 8.7639 0.5187 0.5316 0.5427 8.9392 0.4954 8.9085 0.5312 0.5204 0.5404 8.9080 0.5329 8.9059 0.5263 0.5264 8.8780 0.5286 0.5328 8.9263 0.5328 0.5316 8.9151 0.4993 0.5005 8.8933 0.5254 0.5089 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7010 -0.4120 -0.4175 -0.4075 -0.7639 0.4813 0.4684 0.4573 -0.9392 0.5046 -0.9085 0.4688 0.4796 0.4596 -0.9080 0.4671 -0.9059 0.4737 0.4736 -0.8780 0.4714 0.4672 -0.9263 0.4672 0.4684 -0.9151 0.5007 0.4995 -0.8933 0.4746 0.4911 3.6587 0.9926 0.9812 0.9889 1.8994 0.7480 0.8065 0.7804 1.6320 0.7707 1.6428 0.8021 0.7908 0.7777 1.6428 0.8040 1.6628 0.7609 0.8022 1.6746 0.7625 0.7833 1.6397 0.7959 0.8087 1.6624 0.7767 0.7783 1.7074 0.7599 0.7775 3.6587 0.9926 0.9812 0.9889 1.8994 0.7480 0.8065 0.7804 1.6320 0.7707 1.6428 0.8021 0.7908 0.7777 1.6428 0.8040 1.6628 0.7609 0.8022 1.6746 0.7625 0.7833 1.6397 0.7959 0.8087 1.6624 0.7767 0.7783 1.7074 0.7599 0.7775 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8756 0.9030 0.9584 0.8560 0.7392 0.1229 0.1344 0.6547 0.1521 0.7683 0.2467 0.6597 0.5216 0.6663 0.7676 0.1760 0.1358 0.6709 0.1718 0.1320 0.7599 0.6241 0.2314 0.7643 0.7363 0.7097 0.6370 0.2444 0.5435 0.5332 0.7584 0.6350 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013083363 -1010.516309134818 3.38201 -2.76826 0.61375 26.29960 -22.15768 4.14192 -7.54280 9.41523 1.87243 4.58674 11.65857 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1536,-2.2219,1.0714;-.488,-2.2483,-.2979;-1.3118,-2.5107,1.8228;.7938,-3.2209,1.3183;.3617,-.894,1.3759;.5667,-.7913,2.3123;-2.2364,.7637,1.0985;2.2501,1.1805,-2.7859;-1.3924,1.1993,.8407;-1.3362,1.4321,-.6009;1.662,3.0039,.6267;1.9897,2.0844,.5322;-.7152,.5179,1.0301;.8746,2.9217,1.1739;2.3338,.2507,-2.5472;2.4413,.2654,-1.5727;.6223,3.3233,-1.8118;.2679,4.2161,-1.8895;1.0335,3.277,-.9097;-3.5548,-.2618,1.6347;-3.7273,.0078,2.5428;-3.0576,-1.0834,1.7244;-.2489,-.5002,-2.5963;-.3232,-1.1427,-1.8763;.7159,-.2777,-2.634;-1.2333,1.6099,-1.6228;-.5057,2.3333,-1.7238;-.856,.7425,-2.0432;2.4441,.4068,.1929;3.2513,.1204,.6327;1.7217,-.1261,.5923; 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 1064.5969652139 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 2.004e-02 Time for diagonalization 0.019 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1536,-2.2219,1.0714;-.488,-2.2483,-.2979;-1.3118,-2.5107,1.8228;.7938,-3.2209,1.3183;.3617,-.894,1.3759;.5667,-.7913,2.3123;-2.2364,.7637,1.0985;2.2501,1.1805,-2.7859;-1.3924,1.1993,.8407;-1.3362,1.4321,-.6009;1.662,3.0039,.6267;1.9897,2.0844,.5322;-.7152,.5179,1.0301;.8746,2.9217,1.1739;2.3338,.2507,-2.5472;2.4413,.2654,-1.5727;.6223,3.3233,-1.8118;.2679,4.2161,-1.8895;1.0335,3.277,-.9097;-3.5548,-.2618,1.6347;-3.7273,.0078,2.5428;-3.0576,-1.0834,1.7244;-.2489,-.5002,-2.5963;-.3232,-1.1427,-1.8763;.7159,-.2777,-2.634;-1.2333,1.6099,-1.6228;-.5057,2.3333,-1.7238;-.856,.7425,-2.0432;2.4441,.4068,.1929;3.2513,.1204,.6327;1.7217,-.1261,.5923; 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 2205 GEPOL Volume 1377.1131 GEPOL Surface-area 1025.4480 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1010.60832292 1064.59696521 -2075.20528814 -3521.18844950 1445.98316136 -0.09275172 -2014.92174689 1004.31342397 2.00626786 61.000011107729 61.000011107729 122.000022215457 -64.262385582567 -5.532138413115 -69.794523995681 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 -681.5529 -681.3874 -681.2503 -531.2232 -530.5603 -530.5279 -530.4901 -530.3847 -530.3200 -530.2487 -530.2334 -530.2027 -191.8121 -35.3783 -34.1315 -33.9731 -31.7371 -30.6681 -30.6172 -30.5351 -30.3555 -30.0823 -30.0106 -29.9201 -29.7310 -17.2389 -16.9679 -16.9270 -16.3780 -16.2501 -16.1873 -16.1483 -16.0842 -15.9796 -15.9339 -15.6827 -14.9836 -14.8760 -13.6917 -13.2365 -13.1230 -12.8788 -12.7043 -12.6558 -12.5633 -12.4429 -12.3812 -12.1855 -11.8907 -11.7843 -11.6990 -11.3034 -10.9425 -10.5262 -10.3634 -10.3436 -10.2703 -10.2418 -10.1134 -10.0522 -9.9775 2.6657 3.6637 4.1608 4.4598 4.8635 5.1211 5.5953 6.0895 6.3911 7.3099 7.3591 7.5950 7.9647 8.5134 8.5623 8.8349 9.2063 9.2891 9.5826 10.3059 10.5325 11.2565 12.6030 13.3755 13.6812 15.1039 20.9053 21.5894 21.7647 22.5465 22.9206 23.6080 23.7572 24.0347 24.1559 24.3798 24.9524 25.3014 25.7040 25.9184 26.0116 26.2861 26.5335 26.6278 27.0602 27.4040 27.7065 28.0658 28.3709 28.7813 28.9851 29.4863 29.6700 29.9197 30.6319 31.0918 31.1477 31.4043 31.7193 31.8063 31.9108 32.1341 32.3376 32.4621 32.7956 33.3047 33.3985 33.5140 33.5445 33.8417 34.2088 34.3757 35.1382 35.3639 35.5283 35.7316 35.8408 36.5037 36.7840 37.3642 37.7283 37.8733 39.4070 39.4783 40.1630 40.7686 41.6862 43.6477 45.1600 46.4643 46.7347 46.9367 46.9940 47.5215 47.8570 47.9201 48.0095 48.0403 48.0773 48.1166 48.1451 48.2534 48.3314 48.3493 48.4353 48.5276 48.5739 48.6738 48.7096 49.1090 49.1511 49.1911 49.2482 49.4058 49.5352 49.5870 49.9176 50.3730 50.9698 51.1600 51.8402 51.9887 52.6001 53.1903 53.4932 53.6625 54.1941 55.1777 56.0898 56.5125 62.7963 65.4053 65.8275 66.9790 67.3543 67.9290 68.3630 68.9516 69.4406 69.9546 70.4593 71.6732 72.6617 73.1390 73.7044 74.1303 74.3714 75.1381 75.2732 75.3761 75.7281 78.9158 79.3743 84.4272 87.4470 89.0240 89.0832 271.0110 687.6030 689.3324 691.3374 692.3631 693.7345 695.5104 696.0488 696.5710 698.7637 890.2437 890.8803 898.6912 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.700974 -0.412151 -0.417677 -0.407638 -0.763689 0.481271 0.468256 0.457789 -0.939324 0.504595 -0.908596 0.468771 0.479584 0.459460 -0.907965 0.467353 -0.905755 0.473689 0.473380 -0.877939 0.471378 0.467132 -0.926272 0.467083 0.468594 -0.915161 0.500705 0.499551 -0.893059 0.474700 0.490961 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2990 9.4122 9.4177 9.4076 8.7637 0.5187 0.5317 0.5422 8.9393 0.4954 8.9086 0.5312 0.5204 0.5405 8.9080 0.5326 8.9058 0.5263 0.5266 8.8779 0.5286 0.5329 8.9263 0.5329 0.5314 8.9152 0.4993 0.5004 8.8931 0.5253 0.5090 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7010 -0.4122 -0.4177 -0.4076 -0.7637 0.4813 0.4683 0.4578 -0.9393 0.5046 -0.9086 0.4688 0.4796 0.4595 -0.9080 0.4674 -0.9058 0.4737 0.4734 -0.8779 0.4714 0.4671 -0.9263 0.4671 0.4686 -0.9152 0.5007 0.4996 -0.8931 0.4747 0.4910 3.6588 0.9923 0.9810 0.9887 1.8995 0.7481 0.8066 0.7793 1.6317 0.7709 1.6426 0.8022 0.7908 0.7780 1.6430 0.8037 1.6628 0.7609 0.8024 1.6746 0.7625 0.7833 1.6397 0.7958 0.8085 1.6624 0.7766 0.7782 1.7078 0.7598 0.7777 3.6588 0.9923 0.9810 0.9887 1.8995 0.7481 0.8066 0.7793 1.6317 0.7709 1.6426 0.8022 0.7908 0.7780 1.6430 0.8037 1.6628 0.7609 0.8024 1.6746 0.7625 0.7833 1.6397 0.7958 0.8085 1.6624 0.7766 0.7782 1.7078 0.7598 0.7777 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.8757 0.9029 0.9581 0.8565 0.7392 0.1228 0.1342 0.6550 0.1520 0.7689 0.2458 0.6598 0.5226 0.6664 0.7675 0.1758 0.1358 0.6703 0.1722 0.1322 0.7600 0.6246 0.2322 0.7643 0.7364 0.7101 0.6365 0.2445 0.5427 0.5329 0.7583 0.6354 0 1 0 2 0 3 0 4 4 5 4 12 4 30 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 18 11 28 14 15 14 24 15 28 16 17 16 18 16 26 19 20 19 21 22 23 22 24 22 27 25 26 25 27 28 29 28 30 -0.013070074 -1010.516318251989 3.41843 -2.78666 0.63177 26.31058 -22.16046 4.15013 -7.54788 9.40446 1.85658 4.59016 11.66726 Orca 5.0.4 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1536,-2.2219,1.0714;-.488,-2.2483,-.2979;-1.3118,-2.5107,1.8228;.7938,-3.2209,1.3183;.3617,-.894,1.3759;.5667,-.7913,2.3123;-2.2364,.7637,1.0985;2.2501,1.1805,-2.7859;-1.3924,1.1993,.8407;-1.3362,1.4321,-.6009;1.662,3.0039,.6267;1.9897,2.0844,.5322;-.7152,.5179,1.0301;.8746,2.9217,1.1739;2.3338,.2507,-2.5472;2.4413,.2654,-1.5727;.6223,3.3233,-1.8118;.2679,4.2161,-1.8895;1.0335,3.277,-.9097;-3.5548,-.2618,1.6347;-3.7273,.0078,2.5428;-3.0576,-1.0834,1.7244;-.2489,-.5002,-2.5963;-.3232,-1.1427,-1.8763;.7159,-.2777,-2.634;-1.2333,1.6099,-1.6228;-.5057,2.3333,-1.7238;-.856,.7425,-2.0432;2.4441,.4068,.1929;3.2513,.1204,.6327;1.7217,-.1261,.5923; 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 1064.5969652139 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 2.004e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:-.1536,-2.2219,1.0714;-.488,-2.2483,-.2979;-1.3118,-2.5107,1.8228;.7938,-3.2209,1.3183;.3617,-.894,1.3759;.5667,-.7913,2.3123;-2.2364,.7637,1.0985;2.2501,1.1805,-2.7859;-1.3924,1.1993,.8407;-1.3362,1.4321,-.6009;1.662,3.0039,.6267;1.9897,2.0844,.5322;-.7152,.5179,1.0301;.8746,2.9217,1.1739;2.3338,.2507,-2.5472;2.4413,.2654,-1.5727;.6223,3.3233,-1.8118;.2679,4.2161,-1.8895;1.0335,3.277,-.9097;-3.5548,-.2618,1.6347;-3.7273,.0078,2.5428;-3.0576,-1.0834,1.7244;-.2489,-.5002,-2.5963;-.3232,-1.1427,-1.8763;.7159,-.2777,-2.634;-1.2333,1.6099,-1.6228;-.5057,2.3333,-1.7238;-.856,.7425,-2.0432;2.4441,.4068,.1929;3.2513,.1204,.6327;1.7217,-.1261,.5923; 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 2205 GEPOL Volume 1377.1131 GEPOL Surface-area 1025.4480 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1010.60830378 1064.59696521 -2075.20526900 -3521.18740824 1445.98213925 -0.09275085 -2014.92049616 1004.31219237 2.00626908 61.000011110218 61.000011110218 122.000022220435 -64.262350816601 -5.532137332522 -69.794488149123 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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